N-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine

C25H28ClN9 — CID 118735252

About N-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine

N-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine (PubChem CID 118735252) has the molecular formula C25H28ClN9 and a molecular weight of 490.02 g/mol. Its IUPAC name is N-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine
• PubChem CID: 118735252
• Molecular Formula: C25H28ClN9
• Molecular Weight: 490.02 g/mol
• Exact Mass: 489.22
• IUPAC Name: N-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine
• SMILES: CN(CCNCc1cn(Cc2nc3ccccc3[nH]2)nn1)CCNc1ccnc2cc(Cl)ccc12
• InChI: InChI=1S/C25H28ClN9/c1-34(13-11-29-21-8-9-28-24-14-18(26)6-7-20(21)24)12-10-27-15-19-16-35(33-32-19)17-25-30-22-4-2-3-5-23(22)31-25/h2-9,14,16,27H,10-13,15,17H2,1H3,(H,28,29)(H,30,31)
• InChIKey: NKDFTTSVWNMXQH-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 99.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.02
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine?

The IUPAC name of N-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine (CID 118735252) is N-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine.

What is the SMILES notation for N-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine?

The canonical SMILES for N-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine is CN(CCNCc1cn(Cc2nc3ccccc3[nH]2)nn1)CCNc1ccnc2cc(Cl)ccc12.

What is the InChIKey of N-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine?

The InChIKey is NKDFTTSVWNMXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN9/c1-34(13-11-29-21-8-9-28-24-14-18(26)6-7-20(21)24)12-10-27-15-19-16-35(33-32-19)17-25-30-22-4-2-3-5-23(22)31-25/h2-9,14,16,27H,10-13,15,17H2,1H3,(H,28,29)(H,30,31).

What are the key properties of N-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine?

N-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine has a molecular weight of 490.02 g/mol, XLogP of 3.54, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 118735252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).