(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2,6-dimethylphenyl)prop-2-enamide

C24H29N3O — CID 29098179

IUPAC(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2,6-dimethylphenyl)prop-2-enamide
SMILESCc1cccc(C)c1NC(=O)/C(C#N)=C/c1cc(C)n(C2CCCCC2)c1C
InChIInChI=1S/C24H29N3O/c1-16-9-8-10-17(2)23(16)26-24(28)21(15-25)14-20-13-18(3)27(19(20)4)22-11-6-5-7-12-22/h8-10,13-14,22H,5-7,11-12H2,1-4H3,(H,26,28)/b21-14+
InChIKeyRIDRMAVJRCMIDD-KGENOOAVSA-N
MW375.52 g/mol
LogP5.77
Rot. Bonds4

About (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2,6-dimethylphenyl)prop-2-enamide

(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2,6-dimethylphenyl)prop-2-enamide (PubChem CID 29098179) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2,6-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2,6-dimethylphenyl)prop-2-enamide
PubChem CID29098179
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2,6-dimethylphenyl)prop-2-enamide
SMILESCc1cccc(C)c1NC(=O)/C(C#N)=C/c1cc(C)n(C2CCCCC2)c1C
InChIInChI=1S/C24H29N3O/c1-16-9-8-10-17(2)23(16)26-24(28)21(15-25)14-20-13-18(3)27(19(20)4)22-11-6-5-7-12-22/h8-10,13-14,22H,5-7,11-12H2,1-4H3,(H,26,28)/b21-14+
InChIKeyRIDRMAVJRCMIDD-KGENOOAVSA-N
XLogP5.77
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 ≤ 55.77
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'}

Analyze (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2,6-dimethylphenyl)prop-2-enamide with MolForge

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Related Compounds

2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 2874463
(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-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 24671970
(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
phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7961499
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(3-phenylprop-2-ynyl)prop-2-enamide
CID 24675883
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 24672047
(Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide
CID 86904203
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
CID 86935731

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2,6-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2,6-dimethylphenyl)prop-2-enamide (CID 29098179) is (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2,6-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2,6-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2,6-dimethylphenyl)prop-2-enamide is Cc1cccc(C)c1NC(=O)/C(C#N)=C/c1cc(C)n(C2CCCCC2)c1C.
What is the InChIKey of (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2,6-dimethylphenyl)prop-2-enamide?
The InChIKey is RIDRMAVJRCMIDD-KGENOOAVSA-N. The full InChI is InChI=1S/C24H29N3O/c1-16-9-8-10-17(2)23(16)26-24(28)21(15-25)14-20-13-18(3)27(19(20)4)22-11-6-5-7-12-22/h8-10,13-14,22H,5-7,11-12H2,1-4H3,(H,26,28)/b21-14+.
What are the key properties of (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2,6-dimethylphenyl)prop-2-enamide?
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2,6-dimethylphenyl)prop-2-enamide has a molecular weight of 375.52 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2,6-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 29098179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).