3-[1-[(2,3-dimethoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C29H31N7O4 — CID 51360331

About 3-[1-[(2,3-dimethoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[(2,3-dimethoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360331) has the molecular formula C29H31N7O4 and a molecular weight of 541.61 g/mol. Its IUPAC name is 3-[1-[(2,3-dimethoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[(2,3-dimethoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 51360331
• Molecular Formula: C29H31N7O4
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.24
• IUPAC Name: 3-[1-[(2,3-dimethoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: COc1ccc(-n2nnnc2C(c2cccc(OC)c2OC)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
• InChI: InChI=1S/C29H31N7O4/c1-38-21-13-11-20(12-14-21)36-28(31-32-33-36)26(22-7-6-10-25(39-2)27(22)40-3)34-17-15-19(16-18-34)35-24-9-5-4-8-23(24)30-29(35)37/h4-14,19,26H,15-18H2,1-3H3,(H,30,37)
• InChIKey: CZUUBTMBWIPTOF-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 112.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[1-[(2,3-dimethoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360331) is 3-[1-[(2,3-dimethoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

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

The canonical SMILES for 3-[1-[(2,3-dimethoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1ccc(-n2nnnc2C(c2cccc(OC)c2OC)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1.

What is the InChIKey of 3-[1-[(2,3-dimethoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is CZUUBTMBWIPTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O4/c1-38-21-13-11-20(12-14-21)36-28(31-32-33-36)26(22-7-6-10-25(39-2)27(22)40-3)34-17-15-19(16-18-34)35-24-9-5-4-8-23(24)30-29(35)37/h4-14,19,26H,15-18H2,1-3H3,(H,30,37).

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

3-[1-[(2,3-dimethoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 541.61 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2,3-dimethoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).