(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide

C21H22N2O — CID 8865213

IUPAC(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C21H22N2O/c1-13-6-7-20(17(5)8-13)23-21(24)18(12-22)11-19-15(3)9-14(2)10-16(19)4/h6-11H,1-5H3,(H,23,24)/b18-11+
InChIKeyGUSCDWCJLJJJOA-WOJGMQOQSA-N
MW318.42 g/mol
LogP4.77
Rot. Bonds3

About (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide

(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide (PubChem CID 8865213) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide
PubChem CID8865213
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C21H22N2O/c1-13-6-7-20(17(5)8-13)23-21(24)18(12-22)11-19-15(3)9-14(2)10-16(19)4/h6-11H,1-5H3,(H,23,24)/b18-11+
InChIKeyGUSCDWCJLJJJOA-WOJGMQOQSA-N
XLogP4.77
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.77
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-(2,4-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 124642825
(Z)-3-(4-chlorophenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2359124
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 2094945
2-cyano-N-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3701687
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-thiophen-3-ylprop-2-enamide
CID 2478301
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 7969019
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 7912054
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2270893
(Z)-2-cyano-3-(3,5-dibromo-2-hydroxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2262674
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2-ethoxynaphthalen-1-yl)prop-2-enamide
CID 7912082
(E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 6254904
(Z)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126024635

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide (CID 8865213) is (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide?
The InChIKey is GUSCDWCJLJJJOA-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H22N2O/c1-13-6-7-20(17(5)8-13)23-21(24)18(12-22)11-19-15(3)9-14(2)10-16(19)4/h6-11H,1-5H3,(H,23,24)/b18-11+.
What are the key properties of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide?
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide has a molecular weight of 318.42 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide is sourced from PubChem (CID 8865213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).