3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine

C26H27Cl2N3O2 — CID 66528949

About 3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine

3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine (PubChem CID 66528949) has the molecular formula C26H27Cl2N3O2 and a molecular weight of 484.43 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine
• PubChem CID: 66528949
• Molecular Formula: C26H27Cl2N3O2
• Molecular Weight: 484.43 g/mol
• Exact Mass: 483.15
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine
• SMILES: CCOc1cc(CNCCCc2nc3ccccc3[nH]2)ccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H27Cl2N3O2/c1-2-32-25-15-18(10-12-24(25)33-17-19-9-11-20(27)21(28)14-19)16-29-13-5-8-26-30-22-6-3-4-7-23(22)31-26/h3-4,6-7,9-12,14-15,29H,2,5,8,13,16-17H2,1H3,(H,30,31)
• InChIKey: FFGCTJDRAGTNNJ-UHFFFAOYSA-N
• XLogP: 6.57
• 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	484.43
LogP ≤ 5	6.57
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-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine?

The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine (CID 66528949) is 3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine.

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

The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine is CCOc1cc(CNCCCc2nc3ccccc3[nH]2)ccc1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is FFGCTJDRAGTNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O2/c1-2-32-25-15-18(10-12-24(25)33-17-19-9-11-20(27)21(28)14-19)16-29-13-5-8-26-30-22-6-3-4-7-23(22)31-26/h3-4,6-7,9-12,14-15,29H,2,5,8,13,16-17H2,1H3,(H,30,31).

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

3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine has a molecular weight of 484.43 g/mol, XLogP of 6.57, 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-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 66528949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).