3-(1H-benzimidazol-2-yl)-N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine

C24H25ClN4O2 — CID 66528636

About 3-(1H-benzimidazol-2-yl)-N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine

3-(1H-benzimidazol-2-yl)-N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine (PubChem CID 66528636) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)-N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
• PubChem CID: 66528636
• Molecular Formula: C24H25ClN4O2
• Molecular Weight: 436.94 g/mol
• Exact Mass: 436.17
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
• SMILES: COc1cc(CNCCCc2nc3ccccc3[nH]2)ccc1OCc1ccc(Cl)nc1
• InChI: InChI=1S/C24H25ClN4O2/c1-30-22-13-17(8-10-21(22)31-16-18-9-11-23(25)27-15-18)14-26-12-4-7-24-28-19-5-2-3-6-20(19)29-24/h2-3,5-6,8-11,13,15,26H,4,7,12,14,16H2,1H3,(H,28,29)
• InChIKey: IHQQWOFJGMKMOK-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.94
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine?

The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine (CID 66528636) is 3-(1H-benzimidazol-2-yl)-N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine.

What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine?

The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine is COc1cc(CNCCCc2nc3ccccc3[nH]2)ccc1OCc1ccc(Cl)nc1.

What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine?

The InChIKey is IHQQWOFJGMKMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c1-30-22-13-17(8-10-21(22)31-16-18-9-11-23(25)27-15-18)14-26-12-4-7-24-28-19-5-2-3-6-20(19)29-24/h2-3,5-6,8-11,13,15,26H,4,7,12,14,16H2,1H3,(H,28,29).

What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine?

3-(1H-benzimidazol-2-yl)-N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine has a molecular weight of 436.94 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-benzimidazol-2-yl)-N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 66528636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).