2-cyano-N-(2,5-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide

C22H18N2O — CID 3489299

IUPAC2-cyano-N-(2,5-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide
SMILESCc1ccc(C)c(NC(=O)C(C#N)=Cc2cccc3ccccc23)c1
InChIInChI=1S/C22H18N2O/c1-15-10-11-16(2)21(12-15)24-22(25)19(14-23)13-18-8-5-7-17-6-3-4-9-20(17)18/h3-13H,1-2H3,(H,24,25)
InChIKeyJQXCXSFSRJUTTI-UHFFFAOYSA-N
MW326.40 g/mol
LogP5.00
Rot. Bonds3

About 2-cyano-N-(2,5-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide

2-cyano-N-(2,5-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide (PubChem CID 3489299) has the molecular formula C22H18N2O and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-cyano-N-(2,5-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2,5-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide
PubChem CID3489299
Molecular FormulaC22H18N2O
Molecular Weight326.40 g/mol
Exact Mass326.14
IUPAC Name2-cyano-N-(2,5-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide
SMILESCc1ccc(C)c(NC(=O)C(C#N)=Cc2cccc3ccccc23)c1
InChIInChI=1S/C22H18N2O/c1-15-10-11-16(2)21(12-15)24-22(25)19(14-23)13-18-8-5-7-17-6-3-4-9-20(17)18/h3-13H,1-2H3,(H,24,25)
InChIKeyJQXCXSFSRJUTTI-UHFFFAOYSA-N
XLogP5.00
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.40
LogP ≤ 55.00
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-N-(2,4-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 7912054
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(2-hydroxyphenyl)prop-2-enamide
CID 2261843
2-cyano-3-naphthalen-1-yl-N-phenylprop-2-enamide
CID 685348
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 698844
(E)-2-cyano-N-(2,3-dichlorophenyl)-3-naphthalen-1-ylprop-2-enamide
CID 6251517
(E)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 94846082
(E)-3-(3-bromophenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 6087648
(Z)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126261701
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 7969019
2-cyano-N-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 4557075
(Z)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 2275944
(Z)-2-cyano-3-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126275191

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,5-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide?
The IUPAC name of 2-cyano-N-(2,5-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide (CID 3489299) is 2-cyano-N-(2,5-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2,5-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide?
The canonical SMILES for 2-cyano-N-(2,5-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide is Cc1ccc(C)c(NC(=O)C(C#N)=Cc2cccc3ccccc23)c1.
What is the InChIKey of 2-cyano-N-(2,5-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide?
The InChIKey is JQXCXSFSRJUTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O/c1-15-10-11-16(2)21(12-15)24-22(25)19(14-23)13-18-8-5-7-17-6-3-4-9-20(17)18/h3-13H,1-2H3,(H,24,25).
What are the key properties of 2-cyano-N-(2,5-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide?
2-cyano-N-(2,5-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide has a molecular weight of 326.40 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,5-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide is sourced from PubChem (CID 3489299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).