4-[3-[(Z)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-4-oxobutanoic acid

C21H31N3O4 — CID 6261061

IUPAC4-[3-[(Z)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-4-oxobutanoic acid
SMILESCCCCCCCCC(=O)N/N=C(/C)c1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C21H31N3O4/c1-3-4-5-6-7-8-12-20(26)24-23-16(2)17-10-9-11-18(15-17)22-19(25)13-14-21(27)28/h9-11,15H,3-8,12-14H2,1-2H3,(H,22,25)(H,24,26)(H,27,28)/b23-16-
InChIKeyALPHFEIKELVYHX-KQWNVCNZSA-N
MW389.50 g/mol
LogP4.08
Rot. Bonds13

About 4-[3-[(Z)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-4-oxobutanoic acid

4-[3-[(Z)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-4-oxobutanoic acid (PubChem CID 6261061) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-[3-[(Z)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(Z)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-4-oxobutanoic acid
PubChem CID6261061
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name4-[3-[(Z)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-4-oxobutanoic acid
SMILESCCCCCCCCC(=O)N/N=C(/C)c1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C21H31N3O4/c1-3-4-5-6-7-8-12-20(26)24-23-16(2)17-10-9-11-18(15-17)22-19(25)13-14-21(27)28/h9-11,15H,3-8,12-14H2,1-2H3,(H,22,25)(H,24,26)(H,27,28)/b23-16-
InChIKeyALPHFEIKELVYHX-KQWNVCNZSA-N
XLogP4.08
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(3-bromophenyl)ethylideneamino]undecanamide
CID 19685706
N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide
CID 5095870
4-chloro-N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide
CID 4280709
5-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-5-oxopentanoic acid
CID 6155679
N-[3-[C-methyl-N-(undecanoylamino)carbonimidoyl]phenyl]furan-2-carboxamide
CID 4999715
N-[(E)-1-(3-hydroxyphenyl)ethylideneamino]decanamide
CID 19685450
N-(3-acetylphenyl)octanamide;ethane;molecular hydrogen
CID 170791141
N,N'-bis[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]octanediamide
CID 4578021
3-(heptanoylamino)benzamide
CID 54789184
N,N'-bis(1-phenylethylideneamino)octanediamide
CID 4517497
N-[(E)-1-(4-phenylphenyl)ethylideneamino]octanamide
CID 6163036
methyl 3-(decanoylamino)benzoate
CID 142485980

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(Z)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[(Z)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-4-oxobutanoic acid (CID 6261061) is 4-[3-[(Z)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[(Z)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[(Z)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-4-oxobutanoic acid is CCCCCCCCC(=O)N/N=C(/C)c1cccc(NC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[3-[(Z)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-4-oxobutanoic acid?
The InChIKey is ALPHFEIKELVYHX-KQWNVCNZSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-3-4-5-6-7-8-12-20(26)24-23-16(2)17-10-9-11-18(15-17)22-19(25)13-14-21(27)28/h9-11,15H,3-8,12-14H2,1-2H3,(H,22,25)(H,24,26)(H,27,28)/b23-16-.
What are the key properties of 4-[3-[(Z)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-4-oxobutanoic acid?
4-[3-[(Z)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-4-oxobutanoic acid has a molecular weight of 389.50 g/mol, XLogP of 4.08, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(Z)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 6261061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).