(Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide

C26H27N3O — CID 92908149

IUPAC(Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
SMILESCCc1cccc(C)c1-n1c(C)cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)c1C
InChIInChI=1S/C26H27N3O/c1-6-21-9-7-8-18(3)25(21)29-19(4)14-22(20(29)5)15-23(16-27)26(30)28-24-12-10-17(2)11-13-24/h7-15H,6H2,1-5H3,(H,28,30)/b23-15-
InChIKeyCIAKLCVHWBTIEU-HAHDFKILSA-N
MW397.52 g/mol
LogP5.82
Rot. Bonds5

About (Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide (PubChem CID 92908149) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
PubChem CID92908149
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name(Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
SMILESCCc1cccc(C)c1-n1c(C)cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)c1C
InChIInChI=1S/C26H27N3O/c1-6-21-9-7-8-18(3)25(21)29-19(4)14-22(20(29)5)15-23(16-27)26(30)28-24-12-10-17(2)11-13-24/h7-15H,6H2,1-5H3,(H,28,30)/b23-15-
InChIKeyCIAKLCVHWBTIEU-HAHDFKILSA-N
XLogP5.82
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 92954288
2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 5068682
(Z)-2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 18531308
2-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile
CID 4568360
2-cyano-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3340106
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 6091445
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2875708
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1355073
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide
CID 2875606
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21234271
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 1354782

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide (CID 92908149) is (Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide is CCc1cccc(C)c1-n1c(C)cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)c1C.
What is the InChIKey of (Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is CIAKLCVHWBTIEU-HAHDFKILSA-N. The full InChI is InChI=1S/C26H27N3O/c1-6-21-9-7-8-18(3)25(21)29-19(4)14-22(20(29)5)15-23(16-27)26(30)28-24-12-10-17(2)11-13-24/h7-15H,6H2,1-5H3,(H,28,30)/b23-15-.
What are the key properties of (Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 397.52 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 92908149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).