4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide

C19H16N4O3 — CID 108856838

IUPAC4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\Nc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C19H16N4O3/c1-12(24)14-3-2-4-17(9-14)23-19(26)15(10-20)11-22-16-7-5-13(6-8-16)18(21)25/h2-9,11,22H,1H3,(H2,21,25)(H,23,26)/b15-11-
InChIKeyBOKQHLSEYMRZNN-PTNGSMBKSA-N
MW348.36 g/mol
LogP2.45
Rot. Bonds6

About 4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide

4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide (PubChem CID 108856838) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is 4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
PubChem CID108856838
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\Nc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C19H16N4O3/c1-12(24)14-3-2-4-17(9-14)23-19(26)15(10-20)11-22-16-7-5-13(6-8-16)18(21)25/h2-9,11,22H,1H3,(H2,21,25)(H,23,26)/b15-11-
InChIKeyBOKQHLSEYMRZNN-PTNGSMBKSA-N
XLogP2.45
TPSA125.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.45
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

(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-cyanoanilino)prop-2-enamide
CID 108856731
(Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide
CID 108856828
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827344
2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856823
3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819651
(Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821752
4-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]benzamide
CID 108849388
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849625
4-[[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]amino]benzamide
CID 108857584
4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108856239
(Z)-N-acetyl-3-(3-acetylanilino)-2-cyanoprop-2-enamide
CID 98698649

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide?
The IUPAC name of 4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide (CID 108856838) is 4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide.
What is the SMILES notation for 4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide?
The canonical SMILES for 4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide is CC(=O)c1cccc(NC(=O)/C(C#N)=C\Nc2ccc(C(N)=O)cc2)c1.
What is the InChIKey of 4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide?
The InChIKey is BOKQHLSEYMRZNN-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-12(24)14-3-2-4-17(9-14)23-19(26)15(10-20)11-22-16-7-5-13(6-8-16)18(21)25/h2-9,11,22H,1H3,(H2,21,25)(H,23,26)/b15-11-.
What are the key properties of 4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide?
4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide has a molecular weight of 348.36 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide is sourced from PubChem (CID 108856838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).