(E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide

C18H16N2O — CID 729380

IUPAC(E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide
SMILESCc1cccc(C)c1NC(=O)/C(C#N)=C/c1ccccc1
InChIInChI=1S/C18H16N2O/c1-13-7-6-8-14(2)17(13)20-18(21)16(12-19)11-15-9-4-3-5-10-15/h3-11H,1-2H3,(H,20,21)/b16-11+
InChIKeyPOJBGEBXRNFVER-LFIBNONCSA-N
MW276.34 g/mol
LogP3.85
Rot. Bonds3

About (E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide

(E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide (PubChem CID 729380) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide
PubChem CID729380
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name(E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide
SMILESCc1cccc(C)c1NC(=O)/C(C#N)=C/c1ccccc1
InChIInChI=1S/C18H16N2O/c1-13-7-6-8-14(2)17(13)20-18(21)16(12-19)11-15-9-4-3-5-10-15/h3-11H,1-2H3,(H,20,21)/b16-11+
InChIKeyPOJBGEBXRNFVER-LFIBNONCSA-N
XLogP3.85
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.85
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

2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide
CID 3980372
2-cyano-N-(2,6-dimethylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 78649930
3-[3-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 76877956
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 24542406
(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide
CID 2372395
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 22299402
(Z)-2-cyano-N-(2,6-dimethylphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-enamide
CID 124925153
(E)-2-cyano-3-phenyl-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 19169428
N-(3-chlorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 3278531
(E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 46677938
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 27129602
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24505457

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide (CID 729380) is (E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide is Cc1cccc(C)c1NC(=O)/C(C#N)=C/c1ccccc1.
What is the InChIKey of (E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide?
The InChIKey is POJBGEBXRNFVER-LFIBNONCSA-N. The full InChI is InChI=1S/C18H16N2O/c1-13-7-6-8-14(2)17(13)20-18(21)16(12-19)11-15-9-4-3-5-10-15/h3-11H,1-2H3,(H,20,21)/b16-11+.
What are the key properties of (E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide?
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide has a molecular weight of 276.34 g/mol, XLogP of 3.85, 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-(2,6-dimethylphenyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 729380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).