3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide

C32H33N3O2 — CID 46099467

About 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide

3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide (PubChem CID 46099467) has the molecular formula C32H33N3O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
• PubChem CID: 46099467
• Molecular Formula: C32H33N3O2
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.26
• IUPAC Name: 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
• SMILES: COc1ccc(CCNC(=O)CCc2ccc(-c3ccc(C)cc3C)n2-c2ccc(CC#N)cc2)cc1
• InChI: InChI=1S/C32H33N3O2/c1-23-4-15-30(24(2)22-23)31-16-11-28(35(31)27-9-5-25(6-10-27)18-20-33)12-17-32(36)34-21-19-26-7-13-29(37-3)14-8-26/h4-11,13-16,22H,12,17-19,21H2,1-3H3,(H,34,36)
• InChIKey: OKKRLUZMMBOILJ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 67.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?

The IUPAC name of 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide (CID 46099467) is 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide.

What is the SMILES notation for 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?

The canonical SMILES for 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)CCc2ccc(-c3ccc(C)cc3C)n2-c2ccc(CC#N)cc2)cc1.

What is the InChIKey of 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?

The InChIKey is OKKRLUZMMBOILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O2/c1-23-4-15-30(24(2)22-23)31-16-11-28(35(31)27-9-5-25(6-10-27)18-20-33)12-17-32(36)34-21-19-26-7-13-29(37-3)14-8-26/h4-11,13-16,22H,12,17-19,21H2,1-3H3,(H,34,36).

What are the key properties of 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?

3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide has a molecular weight of 491.64 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 46099467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).