4-cyano-4-methyl-N-[[2-methyl-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]-N-propylpiperidine-1-carboxamide

C27H33N5O — CID 90995136

About 4-cyano-4-methyl-N-[[2-methyl-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]-N-propylpiperidine-1-carboxamide

4-cyano-4-methyl-N-[[2-methyl-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]-N-propylpiperidine-1-carboxamide (PubChem CID 90995136) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is 4-cyano-4-methyl-N-[[2-methyl-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]-N-propylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-cyano-4-methyl-N-[[2-methyl-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]-N-propylpiperidine-1-carboxamide
• PubChem CID: 90995136
• Molecular Formula: C27H33N5O
• Molecular Weight: 443.60 g/mol
• Exact Mass: 443.27
• IUPAC Name: 4-cyano-4-methyl-N-[[2-methyl-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]-N-propylpiperidine-1-carboxamide
• SMILES: CCCN(Cc1cc(-c2ccc3nc(C)[nH]c3c2)ccc1C)C(=O)N1CCC(C)(C#N)CC1
• InChI: InChI=1S/C27H33N5O/c1-5-12-32(26(33)31-13-10-27(4,18-28)11-14-31)17-23-15-21(7-6-19(23)2)22-8-9-24-25(16-22)30-20(3)29-24/h6-9,15-16H,5,10-14,17H2,1-4H3,(H,29,30)
• InChIKey: WJTPSNMSHCOLRC-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 76.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.60
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-methyl-N-[[2-methyl-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]-N-propylpiperidine-1-carboxamide?

The IUPAC name of 4-cyano-4-methyl-N-[[2-methyl-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]-N-propylpiperidine-1-carboxamide (CID 90995136) is 4-cyano-4-methyl-N-[[2-methyl-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]-N-propylpiperidine-1-carboxamide.

What is the SMILES notation for 4-cyano-4-methyl-N-[[2-methyl-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]-N-propylpiperidine-1-carboxamide?

The canonical SMILES for 4-cyano-4-methyl-N-[[2-methyl-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]-N-propylpiperidine-1-carboxamide is CCCN(Cc1cc(-c2ccc3nc(C)[nH]c3c2)ccc1C)C(=O)N1CCC(C)(C#N)CC1.

What is the InChIKey of 4-cyano-4-methyl-N-[[2-methyl-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]-N-propylpiperidine-1-carboxamide?

The InChIKey is WJTPSNMSHCOLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O/c1-5-12-32(26(33)31-13-10-27(4,18-28)11-14-31)17-23-15-21(7-6-19(23)2)22-8-9-24-25(16-22)30-20(3)29-24/h6-9,15-16H,5,10-14,17H2,1-4H3,(H,29,30).

What are the key properties of 4-cyano-4-methyl-N-[[2-methyl-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]-N-propylpiperidine-1-carboxamide?

4-cyano-4-methyl-N-[[2-methyl-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]-N-propylpiperidine-1-carboxamide has a molecular weight of 443.60 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-4-methyl-N-[[2-methyl-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]-N-propylpiperidine-1-carboxamide is sourced from PubChem (CID 90995136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).