2-[1-(cyclohexylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid

C23H33N3O3 — CID 163058422

About 2-[1-(cyclohexylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid

2-[1-(cyclohexylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 163058422) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[1-(cyclohexylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-(cyclohexylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
• PubChem CID: 163058422
• Molecular Formula: C23H33N3O3
• Molecular Weight: 399.54 g/mol
• Exact Mass: 399.25
• IUPAC Name: 2-[1-(cyclohexylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
• SMILES: COc1ccc2nc(CC3CN(CC4CCCCC4)CCC3CC(=O)O)[nH]c2c1
• InChI: InChI=1S/C23H33N3O3/c1-29-19-7-8-20-21(13-19)25-22(24-20)11-18-15-26(10-9-17(18)12-23(27)28)14-16-5-3-2-4-6-16/h7-8,13,16-18H,2-6,9-12,14-15H2,1H3,(H,24,25)(H,27,28)
• InChIKey: KPOZWSVWGXFOMS-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.54
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclohexylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-(cyclohexylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (CID 163058422) is 2-[1-(cyclohexylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-(cyclohexylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-(cyclohexylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is COc1ccc2nc(CC3CN(CC4CCCCC4)CCC3CC(=O)O)[nH]c2c1.

What is the InChIKey of 2-[1-(cyclohexylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?

The InChIKey is KPOZWSVWGXFOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-29-19-7-8-20-21(13-19)25-22(24-20)11-18-15-26(10-9-17(18)12-23(27)28)14-16-5-3-2-4-6-16/h7-8,13,16-18H,2-6,9-12,14-15H2,1H3,(H,24,25)(H,27,28).

What are the key properties of 2-[1-(cyclohexylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?

2-[1-(cyclohexylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 399.54 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(cyclohexylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 163058422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).