(Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide

C23H27N3O2 — CID 2188180

About (Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide

(Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 2188180) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 2188180
• Molecular Formula: C23H27N3O2
• Molecular Weight: 377.49 g/mol
• Exact Mass: 377.21
• IUPAC Name: (Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(C3CCCCC3)c2C)cc1
• InChI: InChI=1S/C23H27N3O2/c1-16-13-18(17(2)26(16)21-7-5-4-6-8-21)14-19(15-24)23(27)25-20-9-11-22(28-3)12-10-20/h9-14,21H,4-8H2,1-3H3,(H,25,27)/b19-14-
• InChIKey: QRIDPMPTAHWCGL-RGEXLXHISA-N
• XLogP: 5.16
• TPSA: 67.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.49
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide (CID 2188180) is (Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(C3CCCCC3)c2C)cc1.

What is the InChIKey of (Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide?

The InChIKey is QRIDPMPTAHWCGL-RGEXLXHISA-N. The full InChI is InChI=1S/C23H27N3O2/c1-16-13-18(17(2)26(16)21-7-5-4-6-8-21)14-19(15-24)23(27)25-20-9-11-22(28-3)12-10-20/h9-14,21H,4-8H2,1-3H3,(H,25,27)/b19-14-.

What are the key properties of (Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide?

(Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 377.49 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2188180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).