3-(1H-benzimidazol-2-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine

C27H31N3O2 — CID 66529028

About 3-(1H-benzimidazol-2-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine

3-(1H-benzimidazol-2-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 66529028) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
• PubChem CID: 66529028
• Molecular Formula: C27H31N3O2
• Molecular Weight: 429.56 g/mol
• Exact Mass: 429.24
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
• SMILES: CCOc1cc(CNCCCc2nc3ccccc3[nH]2)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C27H31N3O2/c1-3-31-26-17-22(14-15-25(26)32-19-21-12-10-20(2)11-13-21)18-28-16-6-9-27-29-23-7-4-5-8-24(23)30-27/h4-5,7-8,10-15,17,28H,3,6,9,16,18-19H2,1-2H3,(H,29,30)
• InChIKey: XFYMRVUHEOKXQK-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 59.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.56
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?

The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine (CID 66529028) is 3-(1H-benzimidazol-2-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine.

What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?

The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine is CCOc1cc(CNCCCc2nc3ccccc3[nH]2)ccc1OCc1ccc(C)cc1.

What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?

The InChIKey is XFYMRVUHEOKXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-3-31-26-17-22(14-15-25(26)32-19-21-12-10-20(2)11-13-21)18-28-16-6-9-27-29-23-7-4-5-8-24(23)30-27/h4-5,7-8,10-15,17,28H,3,6,9,16,18-19H2,1-2H3,(H,29,30).

What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?

3-(1H-benzimidazol-2-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 429.56 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-benzimidazol-2-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66529028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).