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

C22H25Cl3N4O2 — CID 70203482

IUPAC4-N-(7-chloroquinolin-4-yl)-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(CNC2CCC(Nc3ccnc4cc(Cl)ccc34)CC2)cc1
InChIInChI=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
InChIKeyINRHNPAHUPMQSZ-UHFFFAOYSA-N
MW483.83 g/mol
LogP6.15
Rot. Bonds6

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 Name4-N-(7-chloroquinolin-4-yl)-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride
PubChem CID70203482
Molecular FormulaC22H25Cl3N4O2
Molecular Weight483.83 g/mol
Exact Mass482.10
IUPAC Name4-N-(7-chloroquinolin-4-yl)-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(CNC2CCC(Nc3ccnc4cc(Cl)ccc34)CC2)cc1
InChIInChI=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
InChIKeyINRHNPAHUPMQSZ-UHFFFAOYSA-N
XLogP6.15
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.83
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).