N-benzyl-N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)ethane-1,2-diamine

C32H37N5 — CID 22256414

About N-benzyl-N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)ethane-1,2-diamine

N-benzyl-N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)ethane-1,2-diamine (PubChem CID 22256414) has the molecular formula C32H37N5 and a molecular weight of 491.68 g/mol. Its IUPAC name is N-benzyl-N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: N-benzyl-N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)ethane-1,2-diamine
• PubChem CID: 22256414
• Molecular Formula: C32H37N5
• Molecular Weight: 491.68 g/mol
• Exact Mass: 491.30
• IUPAC Name: N-benzyl-N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)ethane-1,2-diamine
• SMILES: c1ccc(CNCCN(Cc2ccc(CNCc3ccccn3)cc2)C2CCCc3cccnc32)cc1
• InChI: InChI=1S/C32H37N5/c1-2-8-26(9-3-1)22-33-20-21-37(31-13-6-10-29-11-7-19-36-32(29)31)25-28-16-14-27(15-17-28)23-34-24-30-12-4-5-18-35-30/h1-5,7-9,11-12,14-19,31,33-34H,6,10,13,20-25H2
• InChIKey: VPHPNWIYBHWZEE-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 53.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.68
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
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-benzyl-N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)ethane-1,2-diamine?

The IUPAC name of N-benzyl-N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)ethane-1,2-diamine (CID 22256414) is N-benzyl-N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)ethane-1,2-diamine.

What is the SMILES notation for N-benzyl-N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)ethane-1,2-diamine?

The canonical SMILES for N-benzyl-N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)ethane-1,2-diamine is c1ccc(CNCCN(Cc2ccc(CNCc3ccccn3)cc2)C2CCCc3cccnc32)cc1.

What is the InChIKey of N-benzyl-N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)ethane-1,2-diamine?

The InChIKey is VPHPNWIYBHWZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5/c1-2-8-26(9-3-1)22-33-20-21-37(31-13-6-10-29-11-7-19-36-32(29)31)25-28-16-14-27(15-17-28)23-34-24-30-12-4-5-18-35-30/h1-5,7-9,11-12,14-19,31,33-34H,6,10,13,20-25H2.

What are the key properties of N-benzyl-N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)ethane-1,2-diamine?

N-benzyl-N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)ethane-1,2-diamine has a molecular weight of 491.68 g/mol, XLogP of 5.44, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)ethane-1,2-diamine is sourced from PubChem (CID 22256414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).