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

C19H16N4O3 — CID 108856823

IUPAC2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\Nc2ccccc2C(N)=O)c1
InChIInChI=1S/C19H16N4O3/c1-12(24)13-5-4-6-15(9-13)23-19(26)14(10-20)11-22-17-8-3-2-7-16(17)18(21)25/h2-9,11,22H,1H3,(H2,21,25)(H,23,26)/b14-11-
InChIKeySVEMTVUSXPXLDM-KAMYIIQDSA-N
MW348.36 g/mol
LogP2.45
Rot. Bonds6

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

2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide (PubChem CID 108856823) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide.

Molecular Properties

Compound Name2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
PubChem CID108856823
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\Nc2ccccc2C(N)=O)c1
InChIInChI=1S/C19H16N4O3/c1-12(24)13-5-4-6-15(9-13)23-19(26)14(10-20)11-22-17-8-3-2-7-16(17)18(21)25/h2-9,11,22H,1H3,(H2,21,25)(H,23,26)/b14-11-
InChIKeySVEMTVUSXPXLDM-KAMYIIQDSA-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

methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108856688
4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856838
(Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide
CID 108856833
3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid
CID 108816145
(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600
(Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide
CID 108856828
2-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108824482
(Z)-N-(3-acetylphenyl)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enamide
CID 108856887
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-cyanoanilino)prop-2-enamide
CID 108856731
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827344
(Z)-N-(3-acetylphenyl)-3-(5-chloro-2-methoxyanilino)-2-cyanoprop-2-enamide
CID 108856624
(Z)-N-(3-acetylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide
CID 108856802

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide?
The IUPAC name of 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide (CID 108856823) is 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide.
What is the SMILES notation for 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide?
The canonical SMILES for 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide is CC(=O)c1cccc(NC(=O)/C(C#N)=C\Nc2ccccc2C(N)=O)c1.
What is the InChIKey of 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide?
The InChIKey is SVEMTVUSXPXLDM-KAMYIIQDSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-12(24)13-5-4-6-15(9-13)23-19(26)14(10-20)11-22-17-8-3-2-7-16(17)18(21)25/h2-9,11,22H,1H3,(H2,21,25)(H,23,26)/b14-11-.
What are the key properties of 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide?
2-[[(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 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide is sourced from PubChem (CID 108856823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).