2-[4-[3-[(1-acetylpiperidin-4-yl)methoxy]phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C34H37N3O5 — CID 10144515

About 2-[4-[3-[(1-acetylpiperidin-4-yl)methoxy]phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[4-[3-[(1-acetylpiperidin-4-yl)methoxy]phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 10144515) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is 2-[4-[3-[(1-acetylpiperidin-4-yl)methoxy]phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[(1-acetylpiperidin-4-yl)methoxy]phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
• PubChem CID: 10144515
• Molecular Formula: C34H37N3O5
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.27
• IUPAC Name: 2-[4-[3-[(1-acetylpiperidin-4-yl)methoxy]phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
• SMILES: CC(=O)N1CCC(COc2cccc(Oc3ccc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)cc3)c2)CC1
• InChI: InChI=1S/C34H37N3O5/c1-23(38)36-18-16-24(17-19-36)22-41-29-8-5-9-30(21-29)42-28-13-10-25(11-14-28)33-35-31-20-26(34(39)40)12-15-32(31)37(33)27-6-3-2-4-7-27/h5,8-15,20-21,24,27H,2-4,6-7,16-19,22H2,1H3,(H,39,40)
• InChIKey: NAFAMXHSUSTFPP-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(1-acetylpiperidin-4-yl)methoxy]phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?

The IUPAC name of 2-[4-[3-[(1-acetylpiperidin-4-yl)methoxy]phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 10144515) is 2-[4-[3-[(1-acetylpiperidin-4-yl)methoxy]phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[4-[3-[(1-acetylpiperidin-4-yl)methoxy]phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[4-[3-[(1-acetylpiperidin-4-yl)methoxy]phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CC(=O)N1CCC(COc2cccc(Oc3ccc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)cc3)c2)CC1.

What is the InChIKey of 2-[4-[3-[(1-acetylpiperidin-4-yl)methoxy]phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?

The InChIKey is NAFAMXHSUSTFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O5/c1-23(38)36-18-16-24(17-19-36)22-41-29-8-5-9-30(21-29)42-28-13-10-25(11-14-28)33-35-31-20-26(34(39)40)12-15-32(31)37(33)27-6-3-2-4-7-27/h5,8-15,20-21,24,27H,2-4,6-7,16-19,22H2,1H3,(H,39,40).

What are the key properties of 2-[4-[3-[(1-acetylpiperidin-4-yl)methoxy]phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?

2-[4-[3-[(1-acetylpiperidin-4-yl)methoxy]phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 567.69 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(1-acetylpiperidin-4-yl)methoxy]phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 10144515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).