2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide

C18H16N2O — CID 3473703

IUPAC2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide
SMILESCc1ccc(CNC(=O)C(C#N)=Cc2ccccc2)cc1
InChIInChI=1S/C18H16N2O/c1-14-7-9-16(10-8-14)13-20-18(21)17(12-19)11-15-5-3-2-4-6-15/h2-11H,13H2,1H3,(H,20,21)
InChIKeyKKXPFKWIQLEYRQ-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.22
Rot. Bonds4

About 2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide

2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide (PubChem CID 3473703) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide
PubChem CID3473703
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide
SMILESCc1ccc(CNC(=O)C(C#N)=Cc2ccccc2)cc1
InChIInChI=1S/C18H16N2O/c1-14-7-9-16(10-8-14)13-20-18(21)17(12-19)11-15-5-3-2-4-6-15/h2-11H,13H2,1H3,(H,20,21)
InChIKeyKKXPFKWIQLEYRQ-UHFFFAOYSA-N
XLogP3.22
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-2-cyano-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 2426715
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 6340226
(E)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 31935276
(E)-2-cyano-3-(4-methylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 112979583
(Z)-3-(4-acetamidophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 2382425
(E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 9045300
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 6531095
(E)-2-cyano-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-phenylprop-2-enamide
CID 108759045
(Z)-N-benzyl-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 124628601

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide?
The IUPAC name of 2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide (CID 3473703) is 2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for 2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide?
The canonical SMILES for 2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide is Cc1ccc(CNC(=O)C(C#N)=Cc2ccccc2)cc1.
What is the InChIKey of 2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide?
The InChIKey is KKXPFKWIQLEYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c1-14-7-9-16(10-8-14)13-20-18(21)17(12-19)11-15-5-3-2-4-6-15/h2-11H,13H2,1H3,(H,20,21).
What are the key properties of 2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide?
2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide has a molecular weight of 276.34 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 3473703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).