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

C18H19N3O4 — CID 108856636

IUPAC1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C18H19N3O4/c1-12(22)14-3-2-4-16(9-14)20-17(23)15(10-19)11-21-7-5-13(6-8-21)18(24)25/h2-4,9,11,13H,5-8H2,1H3,(H,20,23)(H,24,25)/b15-11-
InChIKeyHNZQLQQLMJEMDG-PTNGSMBKSA-N
MW341.37 g/mol
LogP2.03
Rot. Bonds5

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

1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid (PubChem CID 108856636) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
PubChem CID108856636
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C18H19N3O4/c1-12(22)14-3-2-4-16(9-14)20-17(23)15(10-19)11-21-7-5-13(6-8-21)18(24)25/h2-4,9,11,13H,5-8H2,1H3,(H,20,23)(H,24,25)/b15-11-
InChIKeyHNZQLQQLMJEMDG-PTNGSMBKSA-N
XLogP2.03
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.03
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-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108856633
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 108856716
3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816202
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108856953
(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide
CID 108856881
(Z)-N-(3-acetylphenyl)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enamide
CID 108856783
ethyl 4-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108856904
(Z)-N-(3-acetylphenyl)-2-cyano-3-(2,6-dimethylpiperidin-1-yl)prop-2-enamide
CID 108856777
1-[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108825787
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide
CID 108858500
3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid
CID 108816410
(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108856955

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid (CID 108856636) is 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid is CC(=O)c1cccc(NC(=O)/C(C#N)=C\N2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid?
The InChIKey is HNZQLQQLMJEMDG-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-12(22)14-3-2-4-16(9-14)20-17(23)15(10-19)11-21-7-5-13(6-8-21)18(24)25/h2-4,9,11,13H,5-8H2,1H3,(H,20,23)(H,24,25)/b15-11-.
What are the key properties of 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid?
1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 2.03, 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-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 108856636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).