3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one

C30H33N7O — CID 51360323

About 3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360323) has the molecular formula C30H33N7O and a molecular weight of 507.64 g/mol. Its IUPAC name is 3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 51360323
• Molecular Formula: C30H33N7O
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.27
• IUPAC Name: 3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: Cc1cccc(C)c1-n1nnnc1C(CCc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
• InChI: InChI=1S/C30H33N7O/c1-21-9-8-10-22(2)28(21)37-29(32-33-34-37)27(16-15-23-11-4-3-5-12-23)35-19-17-24(18-20-35)36-26-14-7-6-13-25(26)31-30(36)38/h3-14,24,27H,15-20H2,1-2H3,(H,31,38)
• InChIKey: IBFMGBXBGSKGGE-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 84.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360323) is 3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one is Cc1cccc(C)c1-n1nnnc1C(CCc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.

What is the InChIKey of 3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is IBFMGBXBGSKGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O/c1-21-9-8-10-22(2)28(21)37-29(32-33-34-37)27(16-15-23-11-4-3-5-12-23)35-19-17-24(18-20-35)36-26-14-7-6-13-25(26)31-30(36)38/h3-14,24,27H,15-20H2,1-2H3,(H,31,38).

What are the key properties of 3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 507.64 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).