3-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid

C14H14ClN3O4 — CID 108825748

IUPAC3-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
SMILESCOc1ccc(NC(=O)/C(C#N)=C\NCCC(=O)O)cc1Cl
InChIInChI=1S/C14H14ClN3O4/c1-22-12-3-2-10(6-11(12)15)18-14(21)9(7-16)8-17-5-4-13(19)20/h2-3,6,8,17H,4-5H2,1H3,(H,18,21)(H,19,20)/b9-8-
InChIKeyBZHBPIJBNWNLRN-HJWRWDBZSA-N
MW323.74 g/mol
LogP1.76
Rot. Bonds7

About 3-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid

3-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid (PubChem CID 108825748) has the molecular formula C14H14ClN3O4 and a molecular weight of 323.74 g/mol. Its IUPAC name is 3-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
PubChem CID108825748
Molecular FormulaC14H14ClN3O4
Molecular Weight323.74 g/mol
Exact Mass323.07
IUPAC Name3-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
SMILESCOc1ccc(NC(=O)/C(C#N)=C\NCCC(=O)O)cc1Cl
InChIInChI=1S/C14H14ClN3O4/c1-22-12-3-2-10(6-11(12)15)18-14(21)9(7-16)8-17-5-4-13(19)20/h2-3,6,8,17H,4-5H2,1H3,(H,18,21)(H,19,20)/b9-8-
InChIKeyBZHBPIJBNWNLRN-HJWRWDBZSA-N
XLogP1.76
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108825900
(Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(2-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108826083
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide
CID 108825926
(Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108826088
(Z)-3-[2-(2-bromophenyl)ethylamino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108826084
(Z)-3-(4-anilinoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825933
(Z)-3-(5-chloro-2-methoxyanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825775
(Z)-3-(3-acetylanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825853
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108825772
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hydroxy-2-methylanilino)prop-2-enamide
CID 108825817
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108815300
(Z)-3-[bis(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825995

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid (CID 108825748) is 3-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid is COc1ccc(NC(=O)/C(C#N)=C\NCCC(=O)O)cc1Cl.
What is the InChIKey of 3-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid?
The InChIKey is BZHBPIJBNWNLRN-HJWRWDBZSA-N. The full InChI is InChI=1S/C14H14ClN3O4/c1-22-12-3-2-10(6-11(12)15)18-14(21)9(7-16)8-17-5-4-13(19)20/h2-3,6,8,17H,4-5H2,1H3,(H,18,21)(H,19,20)/b9-8-.
What are the key properties of 3-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid?
3-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid has a molecular weight of 323.74 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid is sourced from PubChem (CID 108825748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).