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

C23H27N3O4 — CID 162875721

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

2-[1-[(2-hydroxyphenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 162875721) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[1-[(2-hydroxyphenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(2-hydroxyphenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
• PubChem CID: 162875721
• Molecular Formula: C23H27N3O4
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.20
• IUPAC Name: 2-[1-[(2-hydroxyphenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
• SMILES: COc1cccc2[nH]c(CC3CN(Cc4ccccc4O)CCC3CC(=O)O)nc12
• InChI: InChI=1S/C23H27N3O4/c1-30-20-8-4-6-18-23(20)25-21(24-18)11-17-14-26(10-9-15(17)12-22(28)29)13-16-5-2-3-7-19(16)27/h2-8,15,17,27H,9-14H2,1H3,(H,24,25)(H,28,29)
• InChIKey: LFIVSHAJNOCNRL-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 98.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[1-[(2-hydroxyphenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (CID 162875721) is 2-[1-[(2-hydroxyphenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[1-[(2-hydroxyphenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is COc1cccc2[nH]c(CC3CN(Cc4ccccc4O)CCC3CC(=O)O)nc12.

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

The InChIKey is LFIVSHAJNOCNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-30-20-8-4-6-18-23(20)25-21(24-18)11-17-14-26(10-9-15(17)12-22(28)29)13-16-5-2-3-7-19(16)27/h2-8,15,17,27H,9-14H2,1H3,(H,24,25)(H,28,29).

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

2-[1-[(2-hydroxyphenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 409.49 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2-hydroxyphenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 162875721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).