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N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylcyclopropane-1-carboxamide;oxalic acid

PubChem CID
44350919
Structure
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylcyclopropane-1-carboxamide;oxalic acid_small.png
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylcyclopropane-1-carboxamide;oxalic acid_3D_Structure.png
Molecular Formula
Synonyms
CHEMBL127114
Molecular Weight
497.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
  • Create:
    2009-11-19
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylcyclopropane-1-carboxamide;oxalic acid.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-phenylcyclopropane-1-carboxamide;oxalic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C25H33N3O2.C2H2O4/c1-30-24-12-6-5-11-23(24)28-17-15-27(16-18-28)14-8-7-13-26-25(29)22-19-21(22)20-9-3-2-4-10-20;3-1(4)2(5)6/h2-6,9-12,21-22H,7-8,13-19H2,1H3,(H,26,29);(H,3,4)(H,5,6)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

JQGQNHSLCANFGS-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3CC3C4=CC=CC=C4.C(=O)(C(=O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C27H35N3O6
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
497.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
497.25258584 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
497.25258584 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
119 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
36
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
600
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

5 Literature

5.1 Consolidated References

5.2 Chemical Co-Occurrences in Literature

5.3 Chemical-Gene Co-Occurrences in Literature

5.4 Chemical-Disease Co-Occurrences in Literature

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEMBL Target Tree

7.2 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. PubChem
  3. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS