2-cyano-N-cyclohexyl-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

C24H29N3O — CID 3432072

IUPAC2-cyano-N-cyclohexyl-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCc1cc(C)cc(-n2c(C)cc(C=C(C#N)C(=O)NC3CCCCC3)c2C)c1
InChIInChI=1S/C24H29N3O/c1-16-10-17(2)12-23(11-16)27-18(3)13-20(19(27)4)14-21(15-25)24(28)26-22-8-6-5-7-9-22/h10-14,22H,5-9H2,1-4H3,(H,26,28)
InChIKeyTVMOWMSEODOVJT-UHFFFAOYSA-N
MW375.52 g/mol
LogP5.07
Rot. Bonds4

About 2-cyano-N-cyclohexyl-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

2-cyano-N-cyclohexyl-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (PubChem CID 3432072) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is 2-cyano-N-cyclohexyl-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-cyclohexyl-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
PubChem CID3432072
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name2-cyano-N-cyclohexyl-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCc1cc(C)cc(-n2c(C)cc(C=C(C#N)C(=O)NC3CCCCC3)c2C)c1
InChIInChI=1S/C24H29N3O/c1-16-10-17(2)12-23(11-16)27-18(3)13-20(19(27)4)14-21(15-25)24(28)26-22-8-6-5-7-9-22/h10-14,22H,5-9H2,1-4H3,(H,26,28)
InChIKeyTVMOWMSEODOVJT-UHFFFAOYSA-N
XLogP5.07
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.52
LogP ≤ 55.07
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

(E)-2-cyano-3-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]-N-cyclopentylprop-2-enamide
CID 21234204
3-[1-(4-chloro-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cycloheptylprop-2-enamide
CID 75312618
(Z)-2-cyano-N-cyclohexyl-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)prop-2-enamide
CID 126242063
(Z)-2-cyano-N-cyclopentyl-3-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)prop-2-enamide
CID 126199886
(Z)-3-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196589
(Z)-2-cyano-N-cyclopentyl-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126197465
(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-cyclooctylprop-2-enamide
CID 46547542
2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
CID 2873570
3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopropylprop-2-enamide
CID 84948505
methyl 3-[3-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
CID 126198901
methyl 2-[3-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98088979
(E)-2-cyano-N-cyclohexyl-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enamide
CID 78774529

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-cyclohexyl-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-cyclohexyl-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (CID 3432072) is 2-cyano-N-cyclohexyl-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-cyclohexyl-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-cyclohexyl-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is Cc1cc(C)cc(-n2c(C)cc(C=C(C#N)C(=O)NC3CCCCC3)c2C)c1.
What is the InChIKey of 2-cyano-N-cyclohexyl-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The InChIKey is TVMOWMSEODOVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O/c1-16-10-17(2)12-23(11-16)27-18(3)13-20(19(27)4)14-21(15-25)24(28)26-22-8-6-5-7-9-22/h10-14,22H,5-9H2,1-4H3,(H,26,28).
What are the key properties of 2-cyano-N-cyclohexyl-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
2-cyano-N-cyclohexyl-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide has a molecular weight of 375.52 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-cyclohexyl-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 3432072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).