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N-(2-((3-Cyano-6-methylquinolin-2-yl)amino)ethyl)-3,4-dimethoxybenzamide

PubChem CID
3217032
Structure
N-(2-((3-Cyano-6-methylquinolin-2-yl)amino)ethyl)-3,4-dimethoxybenzamide_small.png
N-(2-((3-Cyano-6-methylquinolin-2-yl)amino)ethyl)-3,4-dimethoxybenzamide_3D_Structure.png
Molecular Formula
Synonyms
  • 606105-54-8
  • ASN 06146861
  • CHEMBL1403454
  • N-(2-((3-Cyano-6-methylquinolin-2-yl)amino)ethyl)-3,4-dimethoxybenzamide
  • MLS001212847
Molecular Weight
390.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-08-10
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-(2-((3-Cyano-6-methylquinolin-2-yl)amino)ethyl)-3,4-dimethoxybenzamide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[(3-cyano-6-methylquinolin-2-yl)amino]ethyl]-3,4-dimethoxybenzamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C22H22N4O3/c1-14-4-6-18-16(10-14)11-17(13-23)21(26-18)24-8-9-25-22(27)15-5-7-19(28-2)20(12-15)29-3/h4-7,10-12H,8-9H2,1-3H3,(H,24,26)(H,25,27)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

AYYIGRQBAFQJNP-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC1=CC2=CC(=C(N=C2C=C1)NCCNC(=O)C3=CC(=C(C=C3)OC)OC)C#N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C22H22N4O3
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

606105-54-8

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance ID

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
390.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.1
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
390.16919058 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
390.16919058 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
96.3 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
592
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
0
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Chemical Vendors

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

6.3 Chemical Co-Occurrences in Patents

6.4 Chemical-Disease Co-Occurrences in Patents

6.5 Chemical-Gene Co-Occurrences in Patents

7 Biological Test Results

7.1 BioAssay Results

8 Classification

8.1 ChEMBL Target Tree

8.2 EPA DSSTox Classification

8.3 MolGenie Organic Chemistry Ontology

9 Information Sources

CONTENTS