6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid

C18H23N3O3 — CID 108845152

IUPAC6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid
SMILESCc1ccc(N/C=C(/C#N)C(=O)NCCCCCC(=O)O)c(C)c1
InChIInChI=1S/C18H23N3O3/c1-13-7-8-16(14(2)10-13)21-12-15(11-19)18(24)20-9-5-3-4-6-17(22)23/h7-8,10,12,21H,3-6,9H2,1-2H3,(H,20,24)(H,22,23)/b15-12-
InChIKeyJGCDWXSFSCTIHL-QINSGFPZSA-N
MW329.40 g/mol
LogP2.88
Rot. Bonds9

About 6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid

6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid (PubChem CID 108845152) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid
PubChem CID108845152
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid
SMILESCc1ccc(N/C=C(/C#N)C(=O)NCCCCCC(=O)O)c(C)c1
InChIInChI=1S/C18H23N3O3/c1-13-7-8-16(14(2)10-13)21-12-15(11-19)18(24)20-9-5-3-4-6-17(22)23/h7-8,10,12,21H,3-6,9H2,1-2H3,(H,20,24)(H,22,23)/b15-12-
InChIKeyJGCDWXSFSCTIHL-QINSGFPZSA-N
XLogP2.88
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid
CID 108846040
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836628
6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845154
3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817843
6-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845370
6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845275
6-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845381
(Z)-2-cyano-3-(2,5-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836770
(Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide
CID 108833847
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108862997
4-[[(Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]butanoic acid
CID 108846136
(Z)-N-tert-butyl-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108837747

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid (CID 108845152) is 6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid is Cc1ccc(N/C=C(/C#N)C(=O)NCCCCCC(=O)O)c(C)c1.
What is the InChIKey of 6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid?
The InChIKey is JGCDWXSFSCTIHL-QINSGFPZSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-13-7-8-16(14(2)10-13)21-12-15(11-19)18(24)20-9-5-3-4-6-17(22)23/h7-8,10,12,21H,3-6,9H2,1-2H3,(H,20,24)(H,22,23)/b15-12-.
What are the key properties of 6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid?
6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 108845152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).