(Z)-N-acetyl-3-(3-acetylanilino)-2-cyanoprop-2-enamide

C14H13N3O3 — CID 98698649

IUPAC(Z)-N-acetyl-3-(3-acetylanilino)-2-cyanoprop-2-enamide
SMILESCC(=O)NC(=O)/C(C#N)=C\Nc1cccc(C(C)=O)c1
InChIInChI=1S/C14H13N3O3/c1-9(18)11-4-3-5-13(6-11)16-8-12(7-15)14(20)17-10(2)19/h3-6,8,16H,1-2H3,(H,17,19,20)/b12-8-
InChIKeyLHJLQPBXDNOGBY-WQLSENKSSA-N
MW271.28 g/mol
LogP1.37
Rot. Bonds4

About (Z)-N-acetyl-3-(3-acetylanilino)-2-cyanoprop-2-enamide

(Z)-N-acetyl-3-(3-acetylanilino)-2-cyanoprop-2-enamide (PubChem CID 98698649) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is (Z)-N-acetyl-3-(3-acetylanilino)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-acetyl-3-(3-acetylanilino)-2-cyanoprop-2-enamide
PubChem CID98698649
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name(Z)-N-acetyl-3-(3-acetylanilino)-2-cyanoprop-2-enamide
SMILESCC(=O)NC(=O)/C(C#N)=C\Nc1cccc(C(C)=O)c1
InChIInChI=1S/C14H13N3O3/c1-9(18)11-4-3-5-13(6-11)16-8-12(7-15)14(20)17-10(2)19/h3-6,8,16H,1-2H3,(H,17,19,20)/b12-8-
InChIKeyLHJLQPBXDNOGBY-WQLSENKSSA-N
XLogP1.37
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.37
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'}

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Related Compounds

(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827344
(Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821752
(Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide
CID 108842189
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-cyanoanilino)prop-2-enamide
CID 108856731
4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856838
(Z)-3-(3-acetylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833287
(Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide
CID 108856828
3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108818291
(Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836625
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849625
(Z)-3-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108835879

Frequently Asked Questions

What is the IUPAC name of (Z)-N-acetyl-3-(3-acetylanilino)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-acetyl-3-(3-acetylanilino)-2-cyanoprop-2-enamide (CID 98698649) is (Z)-N-acetyl-3-(3-acetylanilino)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-acetyl-3-(3-acetylanilino)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-acetyl-3-(3-acetylanilino)-2-cyanoprop-2-enamide is CC(=O)NC(=O)/C(C#N)=C\Nc1cccc(C(C)=O)c1.
What is the InChIKey of (Z)-N-acetyl-3-(3-acetylanilino)-2-cyanoprop-2-enamide?
The InChIKey is LHJLQPBXDNOGBY-WQLSENKSSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-9(18)11-4-3-5-13(6-11)16-8-12(7-15)14(20)17-10(2)19/h3-6,8,16H,1-2H3,(H,17,19,20)/b12-8-.
What are the key properties of (Z)-N-acetyl-3-(3-acetylanilino)-2-cyanoprop-2-enamide?
(Z)-N-acetyl-3-(3-acetylanilino)-2-cyanoprop-2-enamide has a molecular weight of 271.28 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-acetyl-3-(3-acetylanilino)-2-cyanoprop-2-enamide is sourced from PubChem (CID 98698649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).