3-[2-(1H-benzimidazol-4-yloxy)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid

C32H37N3O7 — CID 68501933

About 3-[2-(1H-benzimidazol-4-yloxy)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid

3-[2-(1H-benzimidazol-4-yloxy)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid (PubChem CID 68501933) has the molecular formula C32H37N3O7 and a molecular weight of 575.66 g/mol. Its IUPAC name is 3-[2-(1H-benzimidazol-4-yloxy)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-(1H-benzimidazol-4-yloxy)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
• PubChem CID: 68501933
• Molecular Formula: C32H37N3O7
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.26
• IUPAC Name: 3-[2-(1H-benzimidazol-4-yloxy)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
• SMILES: COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)O)CC2OCCOc2cccc3[nH]cnc23)cc1
• InChI: InChI=1S/C32H37N3O7/c1-38-28-8-3-2-6-24(28)21-39-16-5-17-40-25-12-10-23(11-13-25)26-14-15-35(32(36)37)20-30(26)42-19-18-41-29-9-4-7-27-31(29)34-22-33-27/h2-4,6-13,22,26,30H,5,14-21H2,1H3,(H,33,34)(H,36,37)
• InChIKey: MMXZZRCXPCVIIV-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-benzimidazol-4-yloxy)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?

The IUPAC name of 3-[2-(1H-benzimidazol-4-yloxy)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid (CID 68501933) is 3-[2-(1H-benzimidazol-4-yloxy)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[2-(1H-benzimidazol-4-yloxy)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[2-(1H-benzimidazol-4-yloxy)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid is COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)O)CC2OCCOc2cccc3[nH]cnc23)cc1.

What is the InChIKey of 3-[2-(1H-benzimidazol-4-yloxy)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?

The InChIKey is MMXZZRCXPCVIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O7/c1-38-28-8-3-2-6-24(28)21-39-16-5-17-40-25-12-10-23(11-13-25)26-14-15-35(32(36)37)20-30(26)42-19-18-41-29-9-4-7-27-31(29)34-22-33-27/h2-4,6-13,22,26,30H,5,14-21H2,1H3,(H,33,34)(H,36,37).

What are the key properties of 3-[2-(1H-benzimidazol-4-yloxy)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?

3-[2-(1H-benzimidazol-4-yloxy)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid has a molecular weight of 575.66 g/mol, XLogP of 5.49, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1H-benzimidazol-4-yloxy)ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68501933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).