N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]benzimidazole-5-carboxamide

C33H48N6O2 — CID 142936803

About N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]benzimidazole-5-carboxamide

N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]benzimidazole-5-carboxamide (PubChem CID 142936803) has the molecular formula C33H48N6O2 and a molecular weight of 560.79 g/mol. Its IUPAC name is N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]benzimidazole-5-carboxamide
• PubChem CID: 142936803
• Molecular Formula: C33H48N6O2
• Molecular Weight: 560.79 g/mol
• Exact Mass: 560.38
• IUPAC Name: N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]benzimidazole-5-carboxamide
• SMILES: CNC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CC[C@@H]2CCCN2C)cc1
• InChI: InChI=1S/C33H48N6O2/c1-23(2)15-19-38(20-16-24(3)4)32(41)26-11-14-29-30(22-26)39(21-17-28-8-7-18-37(28)6)33(36-29)35-27-12-9-25(10-13-27)31(40)34-5/h9-14,22-24,28H,7-8,15-21H2,1-6H3,(H,34,40)(H,35,36)/t28-/m0/s1
• InChIKey: MYRJGNMKULMTJI-NDEPHWFRSA-N
• XLogP: 6.16
• TPSA: 82.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.79
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]benzimidazole-5-carboxamide?

The IUPAC name of N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]benzimidazole-5-carboxamide (CID 142936803) is N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]benzimidazole-5-carboxamide.

What is the SMILES notation for N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]benzimidazole-5-carboxamide?

The canonical SMILES for N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]benzimidazole-5-carboxamide is CNC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CC[C@@H]2CCCN2C)cc1.

What is the InChIKey of N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]benzimidazole-5-carboxamide?

The InChIKey is MYRJGNMKULMTJI-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H48N6O2/c1-23(2)15-19-38(20-16-24(3)4)32(41)26-11-14-29-30(22-26)39(21-17-28-8-7-18-37(28)6)33(36-29)35-27-12-9-25(10-13-27)31(40)34-5/h9-14,22-24,28H,7-8,15-21H2,1-6H3,(H,34,40)(H,35,36)/t28-/m0/s1.

What are the key properties of N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]benzimidazole-5-carboxamide?

N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]benzimidazole-5-carboxamide has a molecular weight of 560.79 g/mol, XLogP of 6.16, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 142936803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).