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

C30H41N5O3 — CID 58217422

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

methyl 2-[2-(3-methoxypropylamino)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate (PubChem CID 58217422) has the molecular formula C30H41N5O3 and a molecular weight of 519.69 g/mol. Its IUPAC name is methyl 2-[2-(3-methoxypropylamino)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(3-methoxypropylamino)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
• PubChem CID: 58217422
• Molecular Formula: C30H41N5O3
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.32
• IUPAC Name: methyl 2-[2-(3-methoxypropylamino)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
• SMILES: COCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCC(C)C)c2n1CCC(C)C
• InChI: InChI=1S/C30H41N5O3/c1-20(2)13-16-34-26-12-11-22(29(36)38-6)19-25(26)32-28(34)23-9-7-10-24-27(23)35(17-14-21(3)4)30(33-24)31-15-8-18-37-5/h7,9-12,19-21H,8,13-18H2,1-6H3,(H,31,33)
• InChIKey: YRTWLHIUHRXSDU-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 83.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	6.38
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 2-[2-(3-methoxypropylamino)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[2-(3-methoxypropylamino)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate (CID 58217422) is methyl 2-[2-(3-methoxypropylamino)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[2-(3-methoxypropylamino)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate is COCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCC(C)C)c2n1CCC(C)C.

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

The InChIKey is YRTWLHIUHRXSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O3/c1-20(2)13-16-34-26-12-11-22(29(36)38-6)19-25(26)32-28(34)23-9-7-10-24-27(23)35(17-14-21(3)4)30(33-24)31-15-8-18-37-5/h7,9-12,19-21H,8,13-18H2,1-6H3,(H,31,33).

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

methyl 2-[2-(3-methoxypropylamino)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate has a molecular weight of 519.69 g/mol, XLogP of 6.38, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(3-methoxypropylamino)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 58217422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).