N'-[[4-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine

C32H39ClN6 — CID 59750989

About N'-[[4-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine

N'-[[4-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine (PubChem CID 59750989) has the molecular formula C32H39ClN6 and a molecular weight of 543.16 g/mol. Its IUPAC name is N'-[[4-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[4-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
• PubChem CID: 59750989
• Molecular Formula: C32H39ClN6
• Molecular Weight: 543.16 g/mol
• Exact Mass: 542.29
• IUPAC Name: N'-[[4-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
• SMILES: Clc1ccc(CCNCc2ccc(CN(CCNCc3ccccn3)CCNCc3ccccn3)cc2)cc1
• InChI: InChI=1S/C32H39ClN6/c33-30-13-11-27(12-14-30)15-18-34-23-28-7-9-29(10-8-28)26-39(21-19-35-24-31-5-1-3-16-37-31)22-20-36-25-32-6-2-4-17-38-32/h1-14,16-17,34-36H,15,18-26H2
• InChIKey: FNIZMXBPYHTCOZ-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 65.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.16
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
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'-[[4-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine?

The IUPAC name of N'-[[4-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine (CID 59750989) is N'-[[4-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine.

What is the SMILES notation for N'-[[4-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine?

The canonical SMILES for N'-[[4-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine is Clc1ccc(CCNCc2ccc(CN(CCNCc3ccccn3)CCNCc3ccccn3)cc2)cc1.

What is the InChIKey of N'-[[4-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine?

The InChIKey is FNIZMXBPYHTCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN6/c33-30-13-11-27(12-14-30)15-18-34-23-28-7-9-29(10-8-28)26-39(21-19-35-24-31-5-1-3-16-37-31)22-20-36-25-32-6-2-4-17-38-32/h1-14,16-17,34-36H,15,18-26H2.

What are the key properties of N'-[[4-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine?

N'-[[4-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine has a molecular weight of 543.16 g/mol, XLogP of 4.84, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 59750989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).