methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate

C33H39N5O3 — CID 58217254

About methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate

methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate (PubChem CID 58217254) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate
• PubChem CID: 58217254
• Molecular Formula: C33H39N5O3
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.31
• IUPAC Name: methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate
• SMILES: COCCCn1c(-c2cccc3nc(NCCc4ccccc4)n(CCC(C)C)c23)nc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C33H39N5O3/c1-23(2)17-20-38-30-26(12-8-13-27(30)36-33(38)34-18-16-24-10-6-5-7-11-24)31-35-28-22-25(32(39)41-4)14-15-29(28)37(31)19-9-21-40-3/h5-8,10-15,22-23H,9,16-21H2,1-4H3,(H,34,36)
• InChIKey: XQEAPYPJUXHOMT-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 83.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate (CID 58217254) is methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate is COCCCn1c(-c2cccc3nc(NCCc4ccccc4)n(CCC(C)C)c23)nc2cc(C(=O)OC)ccc21.

What is the InChIKey of methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate?

The InChIKey is XQEAPYPJUXHOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-23(2)17-20-38-30-26(12-8-13-27(30)36-33(38)34-18-16-24-10-6-5-7-11-24)31-35-28-22-25(32(39)41-4)14-15-29(28)37(31)19-9-21-40-3/h5-8,10-15,22-23H,9,16-21H2,1-4H3,(H,34,36).

What are the key properties of methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate?

methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate has a molecular weight of 553.71 g/mol, XLogP of 6.58, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 58217254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).