(E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide

C23H19N3O — CID 9045300

IUPAC(E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(Nc2ccccc2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C23H19N3O/c24-16-20(23(27)25-17-19-7-3-1-4-8-19)15-18-11-13-22(14-12-18)26-21-9-5-2-6-10-21/h1-15,26H,17H2,(H,25,27)/b20-15+
InChIKeyGRABCLMNAIWMNC-HMMYKYKNSA-N
MW353.43 g/mol
LogP4.65
Rot. Bonds6

About (E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide

(E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide (PubChem CID 9045300) has the molecular formula C23H19N3O and a molecular weight of 353.43 g/mol. Its IUPAC name is (E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide
PubChem CID9045300
Molecular FormulaC23H19N3O
Molecular Weight353.43 g/mol
Exact Mass353.15
IUPAC Name(E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(Nc2ccccc2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C23H19N3O/c24-16-20(23(27)25-17-19-7-3-1-4-8-19)15-18-11-13-22(14-12-18)26-21-9-5-2-6-10-21/h1-15,26H,17H2,(H,25,27)/b20-15+
InChIKeyGRABCLMNAIWMNC-HMMYKYKNSA-N
XLogP4.65
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-acetamidophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 2382425
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
(Z)-N-benzyl-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 124628601
(Z)-2-cyano-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 2426715
2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 3473703
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
(E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide
CID 7515560
(E)-3-(4-anilinophenyl)-2-cyano-N-cyclopropylprop-2-enamide
CID 9045344
(E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 7966899
(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 21207083
N-benzyl-2-cyano-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
CID 76858246
(Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 124656977

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide (CID 9045300) is (E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc(Nc2ccccc2)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide?
The InChIKey is GRABCLMNAIWMNC-HMMYKYKNSA-N. The full InChI is InChI=1S/C23H19N3O/c24-16-20(23(27)25-17-19-7-3-1-4-8-19)15-18-11-13-22(14-12-18)26-21-9-5-2-6-10-21/h1-15,26H,17H2,(H,25,27)/b20-15+.
What are the key properties of (E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide?
(E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide has a molecular weight of 353.43 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 9045300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).