2-cyano-N-propan-2-yl-3-(2,4,5-trimethylphenyl)prop-2-enamide

C16H20N2O — CID 76862557

IUPAC2-cyano-N-propan-2-yl-3-(2,4,5-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(C=C(C#N)C(=O)NC(C)C)cc1C
InChIInChI=1S/C16H20N2O/c1-10(2)18-16(19)15(9-17)8-14-7-12(4)11(3)6-13(14)5/h6-8,10H,1-5H3,(H,18,19)
InChIKeyYPJCXPHGDCZSIB-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.04
Rot. Bonds3

About 2-cyano-N-propan-2-yl-3-(2,4,5-trimethylphenyl)prop-2-enamide

2-cyano-N-propan-2-yl-3-(2,4,5-trimethylphenyl)prop-2-enamide (PubChem CID 76862557) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-cyano-N-propan-2-yl-3-(2,4,5-trimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-propan-2-yl-3-(2,4,5-trimethylphenyl)prop-2-enamide
PubChem CID76862557
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name2-cyano-N-propan-2-yl-3-(2,4,5-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(C=C(C#N)C(=O)NC(C)C)cc1C
InChIInChI=1S/C16H20N2O/c1-10(2)18-16(19)15(9-17)8-14-7-12(4)11(3)6-13(14)5/h6-8,10H,1-5H3,(H,18,19)
InChIKeyYPJCXPHGDCZSIB-UHFFFAOYSA-N
XLogP3.04
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.04
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

(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide
CID 32955139
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 2713962
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide
CID 6062438
(E)-2-cyano-3-(2,3-difluorophenyl)-N-propan-2-ylprop-2-enamide
CID 75370058
2-cyano-3-(5-methylfuran-2-yl)-N-propan-2-ylprop-2-enamide
CID 3770404
(E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide
CID 9030970
2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide
CID 2890948
(Z)-2-cyano-3-(2-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 94841508
(E)-2-cyano-3-(4-methoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 6034042
(Z)-2-cyano-3-(4-ethylphenyl)-N-propan-2-ylprop-2-enamide
CID 2713943
(Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 124658539
2-cyano-3-(4-methoxy-2,5-dimethylphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 3731538

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-propan-2-yl-3-(2,4,5-trimethylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-propan-2-yl-3-(2,4,5-trimethylphenyl)prop-2-enamide (CID 76862557) is 2-cyano-N-propan-2-yl-3-(2,4,5-trimethylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-propan-2-yl-3-(2,4,5-trimethylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-propan-2-yl-3-(2,4,5-trimethylphenyl)prop-2-enamide is Cc1cc(C)c(C=C(C#N)C(=O)NC(C)C)cc1C.
What is the InChIKey of 2-cyano-N-propan-2-yl-3-(2,4,5-trimethylphenyl)prop-2-enamide?
The InChIKey is YPJCXPHGDCZSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-10(2)18-16(19)15(9-17)8-14-7-12(4)11(3)6-13(14)5/h6-8,10H,1-5H3,(H,18,19).
What are the key properties of 2-cyano-N-propan-2-yl-3-(2,4,5-trimethylphenyl)prop-2-enamide?
2-cyano-N-propan-2-yl-3-(2,4,5-trimethylphenyl)prop-2-enamide has a molecular weight of 256.35 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-propan-2-yl-3-(2,4,5-trimethylphenyl)prop-2-enamide is sourced from PubChem (CID 76862557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).