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N-(2-hydroxyethyl)-4-[[2-(propylamino)acetyl]amino]benzamide

PubChem CID
61811260
Structure
N-(2-hydroxyethyl)-4-[[2-(propylamino)acetyl]amino]benzamide_small.png
N-(2-hydroxyethyl)-4-[[2-(propylamino)acetyl]amino]benzamide_3D_Structure.png
Molecular Formula
Synonyms
AKOS011084279
Molecular Weight
279.33 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-10-22
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-(2-hydroxyethyl)-4-[[2-(propylamino)acetyl]amino]benzamide.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Pr-Gly-4Abz-Gly-ol
Sequence
GXG
HELM
PEPTIDE1{[*C(=O)CNCCC |$_R2;;;;;;;$|].[*C(=O)c1ccc(cc1)N* |$_R2;;;;;;;;;;_R1$|].[*NCCO |$_R1;;;;$|]}$$$$
IUPAC
(N-(N-propyl-glycyl)-4-aminobenzoyl)-glycinol

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

N-(2-hydroxyethyl)-4-[[2-(propylamino)acetyl]amino]benzamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C14H21N3O3/c1-2-7-15-10-13(19)17-12-5-3-11(4-6-12)14(20)16-8-9-18/h3-6,15,18H,2,7-10H2,1H3,(H,16,20)(H,17,19)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

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

3.1.4 SMILES

CCCNCC(=O)NC1=CC=C(C=C1)C(=O)NCCO
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C14H21N3O3
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
279.33 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
279.15829154 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
279.15829154 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
90.5 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
302
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 2012.05.21)

6 Chemical Vendors

7 Information Sources

CONTENTS