N-(1H-benzimidazol-2-ylmethyl)-N'-(1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

C24H29N7 — CID 69178057

About N-(1H-benzimidazol-2-ylmethyl)-N'-(1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

N-(1H-benzimidazol-2-ylmethyl)-N'-(1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (PubChem CID 69178057) has the molecular formula C24H29N7 and a molecular weight of 415.55 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N'-(1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-N'-(1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
• PubChem CID: 69178057
• Molecular Formula: C24H29N7
• Molecular Weight: 415.55 g/mol
• Exact Mass: 415.25
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-N'-(1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
• SMILES: c1cnc2c(c1)CCCC2N(CCCCNCc1nc2ccccc2[nH]1)c1ncc[nH]1
• InChI: InChI=1S/C24H29N7/c1-2-10-20-19(9-1)29-22(30-20)17-25-12-3-4-16-31(24-27-14-15-28-24)21-11-5-7-18-8-6-13-26-23(18)21/h1-2,6,8-10,13-15,21,25H,3-5,7,11-12,16-17H2,(H,27,28)(H,29,30)
• InChIKey: NAUBFGUNVUCDMJ-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.55
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N'-(1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N'-(1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (CID 69178057) is N-(1H-benzimidazol-2-ylmethyl)-N'-(1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.

What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N'-(1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N'-(1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is c1cnc2c(c1)CCCC2N(CCCCNCc1nc2ccccc2[nH]1)c1ncc[nH]1.

What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N'-(1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?

The InChIKey is NAUBFGUNVUCDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7/c1-2-10-20-19(9-1)29-22(30-20)17-25-12-3-4-16-31(24-27-14-15-28-24)21-11-5-7-18-8-6-13-26-23(18)21/h1-2,6,8-10,13-15,21,25H,3-5,7,11-12,16-17H2,(H,27,28)(H,29,30).

What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N'-(1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?

N-(1H-benzimidazol-2-ylmethyl)-N'-(1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine has a molecular weight of 415.55 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-N'-(1H-imidazol-2-yl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is sourced from PubChem (CID 69178057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).