4-N-(7-chloroquinolin-4-yl)-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride

C22H25Cl3N4O2 — CID 70203482

About 4-N-(7-chloroquinolin-4-yl)-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride

4-N-(7-chloroquinolin-4-yl)-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride (PubChem CID 70203482) has the molecular formula C22H25Cl3N4O2 and a molecular weight of 483.83 g/mol. Its IUPAC name is 4-N-(7-chloroquinolin-4-yl)-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride.

Molecular Properties

• Compound Name: 4-N-(7-chloroquinolin-4-yl)-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride
• PubChem CID: 70203482
• Molecular Formula: C22H25Cl3N4O2
• Molecular Weight: 483.83 g/mol
• Exact Mass: 482.10
• IUPAC Name: 4-N-(7-chloroquinolin-4-yl)-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride
• SMILES: Cl.Cl.O=[N+]([O-])c1ccc(CNC2CCC(Nc3ccnc4cc(Cl)ccc34)CC2)cc1
• InChI: InChI=1S/C22H23ClN4O2.2ClH/c23-16-3-10-20-21(11-12-24-22(20)13-16)26-18-6-4-17(5-7-18)25-14-15-1-8-19(9-2-15)27(28)29;;/h1-3,8-13,17-18,25H,4-7,14H2,(H,24,26);2*1H
• InChIKey: INRHNPAHUPMQSZ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 80.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.83
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(7-chloroquinolin-4-yl)-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride?

The IUPAC name of 4-N-(7-chloroquinolin-4-yl)-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride (CID 70203482) is 4-N-(7-chloroquinolin-4-yl)-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride.

What is the SMILES notation for 4-N-(7-chloroquinolin-4-yl)-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride?

The canonical SMILES for 4-N-(7-chloroquinolin-4-yl)-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccc(CNC2CCC(Nc3ccnc4cc(Cl)ccc34)CC2)cc1.

What is the InChIKey of 4-N-(7-chloroquinolin-4-yl)-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride?

The InChIKey is INRHNPAHUPMQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2.2ClH/c23-16-3-10-20-21(11-12-24-22(20)13-16)26-18-6-4-17(5-7-18)25-14-15-1-8-19(9-2-15)27(28)29;;/h1-3,8-13,17-18,25H,4-7,14H2,(H,24,26);2*1H.

What are the key properties of 4-N-(7-chloroquinolin-4-yl)-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride?

4-N-(7-chloroquinolin-4-yl)-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride has a molecular weight of 483.83 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(7-chloroquinolin-4-yl)-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride is sourced from PubChem (CID 70203482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).