(Z)-N-(4-acetylphenyl)-2-cyano-3-(methylamino)prop-2-enamide

C13H13N3O2 — CID 108856416

IUPAC(Z)-N-(4-acetylphenyl)-2-cyano-3-(methylamino)prop-2-enamide
SMILESCN/C=C(/C#N)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C13H13N3O2/c1-9(17)10-3-5-12(6-4-10)16-13(18)11(7-14)8-15-2/h3-6,8,15H,1-2H3,(H,16,18)/b11-8-
InChIKeyHWSJQXOCJDXQSB-FLIBITNWSA-N
MW243.27 g/mol
LogP1.45
Rot. Bonds4

About (Z)-N-(4-acetylphenyl)-2-cyano-3-(methylamino)prop-2-enamide

(Z)-N-(4-acetylphenyl)-2-cyano-3-(methylamino)prop-2-enamide (PubChem CID 108856416) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is (Z)-N-(4-acetylphenyl)-2-cyano-3-(methylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-acetylphenyl)-2-cyano-3-(methylamino)prop-2-enamide
PubChem CID108856416
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name(Z)-N-(4-acetylphenyl)-2-cyano-3-(methylamino)prop-2-enamide
SMILESCN/C=C(/C#N)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C13H13N3O2/c1-9(17)10-3-5-12(6-4-10)16-13(18)11(7-14)8-15-2/h3-6,8,15H,1-2H3,(H,16,18)/b11-8-
InChIKeyHWSJQXOCJDXQSB-FLIBITNWSA-N
XLogP1.45
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108856239
(Z)-N-(4-chlorophenyl)-2-cyano-3-(methylamino)prop-2-enamide
CID 108860844
(Z)-N-(4-acetylphenyl)-3-(butylamino)-2-cyanoprop-2-enamide
CID 108856267
[4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108856432
2-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108856299
(Z)-3-(4-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849624
(Z)-N-(4-acetylphenyl)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enamide
CID 108856337
(Z)-N-(4-acetylphenyl)-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108856435
(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600
(Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108856549
(Z)-N-(4-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide
CID 108856504
(Z)-N-(4-acetylphenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108856550

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-acetylphenyl)-2-cyano-3-(methylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(4-acetylphenyl)-2-cyano-3-(methylamino)prop-2-enamide (CID 108856416) is (Z)-N-(4-acetylphenyl)-2-cyano-3-(methylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-acetylphenyl)-2-cyano-3-(methylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-acetylphenyl)-2-cyano-3-(methylamino)prop-2-enamide is CN/C=C(/C#N)C(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of (Z)-N-(4-acetylphenyl)-2-cyano-3-(methylamino)prop-2-enamide?
The InChIKey is HWSJQXOCJDXQSB-FLIBITNWSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-9(17)10-3-5-12(6-4-10)16-13(18)11(7-14)8-15-2/h3-6,8,15H,1-2H3,(H,16,18)/b11-8-.
What are the key properties of (Z)-N-(4-acetylphenyl)-2-cyano-3-(methylamino)prop-2-enamide?
(Z)-N-(4-acetylphenyl)-2-cyano-3-(methylamino)prop-2-enamide has a molecular weight of 243.27 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-acetylphenyl)-2-cyano-3-(methylamino)prop-2-enamide is sourced from PubChem (CID 108856416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).