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

C17H18ClN3O4 — CID 108825787

IUPAC1-[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(NC(=O)/C(C#N)=C\N2CCC(C(=O)O)CC2)cc1Cl
InChIInChI=1S/C17H18ClN3O4/c1-25-15-3-2-13(8-14(15)18)20-16(22)12(9-19)10-21-6-4-11(5-7-21)17(23)24/h2-3,8,10-11H,4-7H2,1H3,(H,20,22)(H,23,24)/b12-10-
InChIKeyPWHDWOVINDSTJA-BENRWUELSA-N
MW363.80 g/mol
LogP2.49
Rot. Bonds5

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

1-[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid (PubChem CID 108825787) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is 1-[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
PubChem CID108825787
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name1-[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(NC(=O)/C(C#N)=C\N2CCC(C(=O)O)CC2)cc1Cl
InChIInChI=1S/C17H18ClN3O4/c1-25-15-3-2-13(8-14(15)18)20-16(22)12(9-19)10-21-6-4-11(5-7-21)17(23)24/h2-3,8,10-11H,4-7H2,1H3,(H,20,22)(H,23,24)/b12-10-
InChIKeyPWHDWOVINDSTJA-BENRWUELSA-N
XLogP2.49
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 52.49
H-Bond Donors ≤ 52
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'}

Analyze 1-[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108856636
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815215
(Z)-3-(4-anilinoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825933
1-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108821177
1-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]piperidine-4-carboxamide
CID 108820804
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpiperidin-1-yl)prop-2-enamide
CID 108815115
(E)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9334097
(Z)-3-(3-acetylanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825853
3-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108825748
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-morpholin-4-ylprop-2-enamide
CID 108821717
ethyl 1-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 22695890
(E)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247359

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid (CID 108825787) is 1-[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid is COc1ccc(NC(=O)/C(C#N)=C\N2CCC(C(=O)O)CC2)cc1Cl.
What is the InChIKey of 1-[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid?
The InChIKey is PWHDWOVINDSTJA-BENRWUELSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c1-25-15-3-2-13(8-14(15)18)20-16(22)12(9-19)10-21-6-4-11(5-7-21)17(23)24/h2-3,8,10-11H,4-7H2,1H3,(H,20,22)(H,23,24)/b12-10-.
What are the key properties of 1-[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid?
1-[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid has a molecular weight of 363.80 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 108825787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).