3-(1H-benzimidazol-2-yl)-N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine

C25H26ClN3O2 — CID 66528649

About 3-(1H-benzimidazol-2-yl)-N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine

3-(1H-benzimidazol-2-yl)-N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine (PubChem CID 66528649) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)-N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
• PubChem CID: 66528649
• Molecular Formula: C25H26ClN3O2
• Molecular Weight: 435.96 g/mol
• Exact Mass: 435.17
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
• SMILES: COc1cccc(CNCCCc2nc3ccccc3[nH]2)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C25H26ClN3O2/c1-30-23-9-4-6-19(25(23)31-17-18-11-13-20(26)14-12-18)16-27-15-5-10-24-28-21-7-2-3-8-22(21)29-24/h2-4,6-9,11-14,27H,5,10,15-17H2,1H3,(H,28,29)
• InChIKey: NYTJWVBRFYUDQR-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 59.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.96
LogP ≤ 5	5.53
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-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine?

The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine (CID 66528649) is 3-(1H-benzimidazol-2-yl)-N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine.

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

The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine is COc1cccc(CNCCCc2nc3ccccc3[nH]2)c1OCc1ccc(Cl)cc1.

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

The InChIKey is NYTJWVBRFYUDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-30-23-9-4-6-19(25(23)31-17-18-11-13-20(26)14-12-18)16-27-15-5-10-24-28-21-7-2-3-8-22(21)29-24/h2-4,6-9,11-14,27H,5,10,15-17H2,1H3,(H,28,29).

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

3-(1H-benzimidazol-2-yl)-N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine has a molecular weight of 435.96 g/mol, XLogP of 5.53, 10 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-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 66528649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).