N-(3-aminopropyl)-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide

C29H33N7O2 — CID 156663986

About N-(3-aminopropyl)-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide

N-(3-aminopropyl)-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 156663986) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
• PubChem CID: 156663986
• Molecular Formula: C29H33N7O2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.27
• IUPAC Name: N-(3-aminopropyl)-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
• SMILES: CN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)NCCCN)cc5[nH]4)cc3)[nH]c2c1
• InChI: InChI=1S/C29H33N7O2/c1-36(2)15-4-16-38-22-10-12-24-26(18-22)35-28(33-24)20-7-5-19(6-8-20)27-32-23-11-9-21(17-25(23)34-27)29(37)31-14-3-13-30/h5-12,17-18H,3-4,13-16,30H2,1-2H3,(H,31,37)(H,32,34)(H,33,35)
• InChIKey: YRUCBVJDSKJBAV-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 124.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide?

The IUPAC name of N-(3-aminopropyl)-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide (CID 156663986) is N-(3-aminopropyl)-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for N-(3-aminopropyl)-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide?

The canonical SMILES for N-(3-aminopropyl)-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide is CN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)NCCCN)cc5[nH]4)cc3)[nH]c2c1.

What is the InChIKey of N-(3-aminopropyl)-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide?

The InChIKey is YRUCBVJDSKJBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-36(2)15-4-16-38-22-10-12-24-26(18-22)35-28(33-24)20-7-5-19(6-8-20)27-32-23-11-9-21(17-25(23)34-27)29(37)31-14-3-13-30/h5-12,17-18H,3-4,13-16,30H2,1-2H3,(H,31,37)(H,32,34)(H,33,35).

What are the key properties of N-(3-aminopropyl)-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide?

N-(3-aminopropyl)-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 4.18, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 156663986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).