2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide

C26H24N2O3 — CID 1494362

IUPAC2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2cc(C)ccc2C)ccc1OCc1ccccc1
InChIInChI=1S/C26H24N2O3/c1-18-9-10-19(2)23(13-18)28-26(29)22(16-27)14-21-11-12-24(25(15-21)30-3)31-17-20-7-5-4-6-8-20/h4-15H,17H2,1-3H3,(H,28,29)
InChIKeyHMMYNKIRFAABKT-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.44
Rot. Bonds7

About 2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide

2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 1494362) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
PubChem CID1494362
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2cc(C)ccc2C)ccc1OCc1ccccc1
InChIInChI=1S/C26H24N2O3/c1-18-9-10-19(2)23(13-18)28-26(29)22(16-27)14-21-11-12-24(25(15-21)30-3)31-17-20-7-5-4-6-8-20/h4-15H,17H2,1-3H3,(H,28,29)
InChIKeyHMMYNKIRFAABKT-UHFFFAOYSA-N
XLogP5.44
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 2716628
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 124529656
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126012821
(E)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-phenylprop-2-enamide
CID 126274192
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3134933
5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid
CID 126054711
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 99881815
3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 4245723
(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-quinolin-5-ylprop-2-enamide
CID 2404333
(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070943
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 2402235
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7763551

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide (CID 1494362) is 2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide is COc1cc(C=C(C#N)C(=O)Nc2cc(C)ccc2C)ccc1OCc1ccccc1.
What is the InChIKey of 2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide?
The InChIKey is HMMYNKIRFAABKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-18-9-10-19(2)23(13-18)28-26(29)22(16-27)14-21-11-12-24(25(15-21)30-3)31-17-20-7-5-4-6-8-20/h4-15H,17H2,1-3H3,(H,28,29).
What are the key properties of 2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide?
2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 412.49 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1494362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).