3-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine

C27H30ClN3O2 — CID 66528933

About 3-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine

3-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 66528933) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
• PubChem CID: 66528933
• Molecular Formula: C27H30ClN3O2
• Molecular Weight: 464.01 g/mol
• Exact Mass: 463.20
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
• SMILES: CCOc1cc(CNCCCc2nc3ccccc3[nH]2)cc(Cl)c1OCc1cccc(C)c1
• InChI: InChI=1S/C27H30ClN3O2/c1-3-32-25-16-21(15-22(28)27(25)33-18-20-9-6-8-19(2)14-20)17-29-13-7-12-26-30-23-10-4-5-11-24(23)31-26/h4-6,8-11,14-16,29H,3,7,12-13,17-18H2,1-2H3,(H,30,31)
• InChIKey: HUDQNQOWEJFXPP-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 59.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.01
LogP ≤ 5	6.22
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-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?

The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine (CID 66528933) is 3-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine.

What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?

The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine is CCOc1cc(CNCCCc2nc3ccccc3[nH]2)cc(Cl)c1OCc1cccc(C)c1.

What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?

The InChIKey is HUDQNQOWEJFXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O2/c1-3-32-25-16-21(15-22(28)27(25)33-18-20-9-6-8-19(2)14-20)17-29-13-7-12-26-30-23-10-4-5-11-24(23)31-26/h4-6,8-11,14-16,29H,3,7,12-13,17-18H2,1-2H3,(H,30,31).

What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?

3-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 464.01 g/mol, XLogP of 6.22, 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-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66528933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).