2-[(3-methoxyphenyl)methylamino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide

C33H49N5O2 — CID 59695199

About 2-[(3-methoxyphenyl)methylamino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide

2-[(3-methoxyphenyl)methylamino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide (PubChem CID 59695199) has the molecular formula C33H49N5O2 and a molecular weight of 547.79 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylamino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(3-methoxyphenyl)methylamino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
• PubChem CID: 59695199
• Molecular Formula: C33H49N5O2
• Molecular Weight: 547.79 g/mol
• Exact Mass: 547.39
• IUPAC Name: 2-[(3-methoxyphenyl)methylamino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
• SMILES: COc1cccc(CNc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCC2)c1
• InChI: InChI=1S/C33H49N5O2/c1-25(2)14-20-37(21-15-26(3)4)32(39)28-12-13-30-31(23-28)38(19-9-18-36-16-6-7-17-36)33(35-30)34-24-27-10-8-11-29(22-27)40-5/h8,10-13,22-23,25-26H,6-7,9,14-21,24H2,1-5H3,(H,34,35)
• InChIKey: KXAMDEQJSMOEBQ-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.79
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylamino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide?

The IUPAC name of 2-[(3-methoxyphenyl)methylamino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide (CID 59695199) is 2-[(3-methoxyphenyl)methylamino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[(3-methoxyphenyl)methylamino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide?

The canonical SMILES for 2-[(3-methoxyphenyl)methylamino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide is COc1cccc(CNc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCC2)c1.

What is the InChIKey of 2-[(3-methoxyphenyl)methylamino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide?

The InChIKey is KXAMDEQJSMOEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N5O2/c1-25(2)14-20-37(21-15-26(3)4)32(39)28-12-13-30-31(23-28)38(19-9-18-36-16-6-7-17-36)33(35-30)34-24-27-10-8-11-29(22-27)40-5/h8,10-13,22-23,25-26H,6-7,9,14-21,24H2,1-5H3,(H,34,35).

What are the key properties of 2-[(3-methoxyphenyl)methylamino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide?

2-[(3-methoxyphenyl)methylamino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide has a molecular weight of 547.79 g/mol, XLogP of 6.68, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-methoxyphenyl)methylamino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 59695199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).