2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide

C22H25N3O — CID 2874463

IUPAC2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)Nc2ccccc2)c(C)n1C1CCCCC1
InChIInChI=1S/C22H25N3O/c1-16-13-18(17(2)25(16)21-11-7-4-8-12-21)14-19(15-23)22(26)24-20-9-5-3-6-10-20/h3,5-6,9-10,13-14,21H,4,7-8,11-12H2,1-2H3,(H,24,26)
InChIKeyGWGZBBRATIKFLZ-UHFFFAOYSA-N
MW347.46 g/mol
LogP5.16
Rot. Bonds4

About 2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide

2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide (PubChem CID 2874463) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide
PubChem CID2874463
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)Nc2ccccc2)c(C)n1C1CCCCC1
InChIInChI=1S/C22H25N3O/c1-16-13-18(17(2)25(16)21-11-7-4-8-12-21)14-19(15-23)22(26)24-20-9-5-3-6-10-20/h3,5-6,9-10,13-14,21H,4,7-8,11-12H2,1-2H3,(H,24,26)
InChIKeyGWGZBBRATIKFLZ-UHFFFAOYSA-N
XLogP5.16
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide
CID 1350409
(Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2188180
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 29098179
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 24671970
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7961499
(2-anilino-2-oxoethyl) (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712795
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N'-[2-(2-methoxyphenyl)acetyl]prop-2-enehydrazide
CID 86840349
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2-methylsulfanylethyl)prop-2-enamide
CID 86975352
(Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 2512427
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(3-phenylprop-2-ynyl)prop-2-enamide
CID 24675883
2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
CID 2873570

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide?
The IUPAC name of 2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide (CID 2874463) is 2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide?
The canonical SMILES for 2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide is Cc1cc(C=C(C#N)C(=O)Nc2ccccc2)c(C)n1C1CCCCC1.
What is the InChIKey of 2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide?
The InChIKey is GWGZBBRATIKFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-16-13-18(17(2)25(16)21-11-7-4-8-12-21)14-19(15-23)22(26)24-20-9-5-3-6-10-20/h3,5-6,9-10,13-14,21H,4,7-8,11-12H2,1-2H3,(H,24,26).
What are the key properties of 2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide?
2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide has a molecular weight of 347.46 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide is sourced from PubChem (CID 2874463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).