N'-[[4-[[(6-methyl-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-4-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine

C33H40N8 — CID 11577553

About N'-[[4-[[(6-methyl-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-4-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine

N'-[[4-[[(6-methyl-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-4-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine (PubChem CID 11577553) has the molecular formula C33H40N8 and a molecular weight of 548.74 g/mol. Its IUPAC name is N'-[[4-[[(6-methyl-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-4-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[4-[[(6-methyl-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-4-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
• PubChem CID: 11577553
• Molecular Formula: C33H40N8
• Molecular Weight: 548.74 g/mol
• Exact Mass: 548.34
• IUPAC Name: N'-[[4-[[(6-methyl-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-4-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
• SMILES: Cc1ccc2nc(CNCc3ccc(CN(CCNCc4ccncc4)CCNCc4ccccn4)cc3)[nH]c2c1
• InChI: InChI=1S/C33H40N8/c1-26-5-10-31-32(20-26)40-33(39-31)24-37-22-27-6-8-29(9-7-27)25-41(18-16-35-21-28-11-14-34-15-12-28)19-17-36-23-30-4-2-3-13-38-30/h2-15,20,35-37H,16-19,21-25H2,1H3,(H,39,40)
• InChIKey: NGDIPKOTPVMJAZ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 93.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.74
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[[(6-methyl-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-4-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine?

The IUPAC name of N'-[[4-[[(6-methyl-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-4-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine (CID 11577553) is N'-[[4-[[(6-methyl-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-4-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine.

What is the SMILES notation for N'-[[4-[[(6-methyl-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-4-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine?

The canonical SMILES for N'-[[4-[[(6-methyl-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-4-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine is Cc1ccc2nc(CNCc3ccc(CN(CCNCc4ccncc4)CCNCc4ccccn4)cc3)[nH]c2c1.

What is the InChIKey of N'-[[4-[[(6-methyl-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-4-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine?

The InChIKey is NGDIPKOTPVMJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8/c1-26-5-10-31-32(20-26)40-33(39-31)24-37-22-27-6-8-29(9-7-27)25-41(18-16-35-21-28-11-14-34-15-12-28)19-17-36-23-30-4-2-3-13-38-30/h2-15,20,35-37H,16-19,21-25H2,1H3,(H,39,40).

What are the key properties of N'-[[4-[[(6-methyl-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-4-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine?

N'-[[4-[[(6-methyl-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-4-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine has a molecular weight of 548.74 g/mol, XLogP of 4.33, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-[[(6-methyl-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-4-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 11577553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).