N'-[[[(7-chloroquinolin-4-yl)amino]methyl-methylamino]methoxymethyl]-N'-methyl-N-(7-methylquinolin-4-yl)methanediamine

C25H29ClN6O — CID 155731585

About N'-[[[(7-chloroquinolin-4-yl)amino]methyl-methylamino]methoxymethyl]-N'-methyl-N-(7-methylquinolin-4-yl)methanediamine

N'-[[[(7-chloroquinolin-4-yl)amino]methyl-methylamino]methoxymethyl]-N'-methyl-N-(7-methylquinolin-4-yl)methanediamine (PubChem CID 155731585) has the molecular formula C25H29ClN6O and a molecular weight of 465.00 g/mol. Its IUPAC name is N'-[[[(7-chloroquinolin-4-yl)amino]methyl-methylamino]methoxymethyl]-N'-methyl-N-(7-methylquinolin-4-yl)methanediamine.

Molecular Properties

• Compound Name: N'-[[[(7-chloroquinolin-4-yl)amino]methyl-methylamino]methoxymethyl]-N'-methyl-N-(7-methylquinolin-4-yl)methanediamine
• PubChem CID: 155731585
• Molecular Formula: C25H29ClN6O
• Molecular Weight: 465.00 g/mol
• Exact Mass: 464.21
• IUPAC Name: N'-[[[(7-chloroquinolin-4-yl)amino]methyl-methylamino]methoxymethyl]-N'-methyl-N-(7-methylquinolin-4-yl)methanediamine
• SMILES: Cc1ccc2c(NCN(C)COCN(C)CNc3ccnc4cc(Cl)ccc34)ccnc2c1
• InChI: InChI=1S/C25H29ClN6O/c1-18-4-6-20-22(8-10-27-24(20)12-18)29-14-31(2)16-33-17-32(3)15-30-23-9-11-28-25-13-19(26)5-7-21(23)25/h4-13H,14-17H2,1-3H3,(H,27,29)(H,28,30)
• InChIKey: HXJSNCCEOVODIF-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.00
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[[[(7-chloroquinolin-4-yl)amino]methyl-methylamino]methoxymethyl]-N'-methyl-N-(7-methylquinolin-4-yl)methanediamine?

The IUPAC name of N'-[[[(7-chloroquinolin-4-yl)amino]methyl-methylamino]methoxymethyl]-N'-methyl-N-(7-methylquinolin-4-yl)methanediamine (CID 155731585) is N'-[[[(7-chloroquinolin-4-yl)amino]methyl-methylamino]methoxymethyl]-N'-methyl-N-(7-methylquinolin-4-yl)methanediamine.

What is the SMILES notation for N'-[[[(7-chloroquinolin-4-yl)amino]methyl-methylamino]methoxymethyl]-N'-methyl-N-(7-methylquinolin-4-yl)methanediamine?

The canonical SMILES for N'-[[[(7-chloroquinolin-4-yl)amino]methyl-methylamino]methoxymethyl]-N'-methyl-N-(7-methylquinolin-4-yl)methanediamine is Cc1ccc2c(NCN(C)COCN(C)CNc3ccnc4cc(Cl)ccc34)ccnc2c1.

What is the InChIKey of N'-[[[(7-chloroquinolin-4-yl)amino]methyl-methylamino]methoxymethyl]-N'-methyl-N-(7-methylquinolin-4-yl)methanediamine?

The InChIKey is HXJSNCCEOVODIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O/c1-18-4-6-20-22(8-10-27-24(20)12-18)29-14-31(2)16-33-17-32(3)15-30-23-9-11-28-25-13-19(26)5-7-21(23)25/h4-13H,14-17H2,1-3H3,(H,27,29)(H,28,30).

What are the key properties of N'-[[[(7-chloroquinolin-4-yl)amino]methyl-methylamino]methoxymethyl]-N'-methyl-N-(7-methylquinolin-4-yl)methanediamine?

N'-[[[(7-chloroquinolin-4-yl)amino]methyl-methylamino]methoxymethyl]-N'-methyl-N-(7-methylquinolin-4-yl)methanediamine has a molecular weight of 465.00 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[[(7-chloroquinolin-4-yl)amino]methyl-methylamino]methoxymethyl]-N'-methyl-N-(7-methylquinolin-4-yl)methanediamine is sourced from PubChem (CID 155731585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).