2-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid

C14H14ClN3O4 — CID 108844693

IUPAC2-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
SMILESCOc1ccc(N/C=C(/C#N)C(=O)NC(C)C(=O)O)cc1Cl
InChIInChI=1S/C14H14ClN3O4/c1-8(14(20)21)18-13(19)9(6-16)7-17-10-3-4-12(22-2)11(15)5-10/h3-5,7-8,17H,1-2H3,(H,18,19)(H,20,21)/b9-7-
InChIKeyVYHDRBWBNBVCEC-CLFYSBASSA-N
MW323.74 g/mol
LogP1.76
Rot. Bonds6

About 2-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid

2-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid (PubChem CID 108844693) has the molecular formula C14H14ClN3O4 and a molecular weight of 323.74 g/mol. Its IUPAC name is 2-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
PubChem CID108844693
Molecular FormulaC14H14ClN3O4
Molecular Weight323.74 g/mol
Exact Mass323.07
IUPAC Name2-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
SMILESCOc1ccc(N/C=C(/C#N)C(=O)NC(C)C(=O)O)cc1Cl
InChIInChI=1S/C14H14ClN3O4/c1-8(14(20)21)18-13(19)9(6-16)7-17-10-3-4-12(22-2)11(15)5-10/h3-5,7-8,17H,1-2H3,(H,18,19)(H,20,21)/b9-7-
InChIKeyVYHDRBWBNBVCEC-CLFYSBASSA-N
XLogP1.76
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844784
methyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate
CID 19629030
(Z)-3-(4-anilinoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825933
(Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847022
2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846156
(Z)-3-(3-acetylanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825853
2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844902
(Z)-3-(5-chloro-2-methoxyanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825775
2-[[(Z)-3-(3-acetamidoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844868
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843205
(2R)-2-(3-chloro-4-methoxyanilino)propanoic acid
CID 7039116
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108825887

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid (CID 108844693) is 2-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid is COc1ccc(N/C=C(/C#N)C(=O)NC(C)C(=O)O)cc1Cl.
What is the InChIKey of 2-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The InChIKey is VYHDRBWBNBVCEC-CLFYSBASSA-N. The full InChI is InChI=1S/C14H14ClN3O4/c1-8(14(20)21)18-13(19)9(6-16)7-17-10-3-4-12(22-2)11(15)5-10/h3-5,7-8,17H,1-2H3,(H,18,19)(H,20,21)/b9-7-.
What are the key properties of 2-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
2-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid has a molecular weight of 323.74 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108844693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).