1-N-(7-chloroquinolin-4-yl)-4-N-[3-methyl-5-(3-methylphenyl)phenyl]cyclohexane-1,4-diamine

C29H30ClN3 — CID 10288433

IUPAC1-N-(7-chloroquinolin-4-yl)-4-N-[3-methyl-5-(3-methylphenyl)phenyl]cyclohexane-1,4-diamine
SMILESCc1cccc(-c2cc(C)cc(NC3CCC(Nc4ccnc5cc(Cl)ccc45)CC3)c2)c1
InChIInChI=1S/C29H30ClN3/c1-19-4-3-5-21(14-19)22-15-20(2)16-26(17-22)32-24-7-9-25(10-8-24)33-28-12-13-31-29-18-23(30)6-11-27(28)29/h3-6,11-18,24-25,32H,7-10H2,1-2H3,(H,31,33)
InChIKeyJGUQMKGNRXGZSB-UHFFFAOYSA-N
MW456.03 g/mol
LogP8.01
Rot. Bonds5

About 1-N-(7-chloroquinolin-4-yl)-4-N-[3-methyl-5-(3-methylphenyl)phenyl]cyclohexane-1,4-diamine

1-N-(7-chloroquinolin-4-yl)-4-N-[3-methyl-5-(3-methylphenyl)phenyl]cyclohexane-1,4-diamine (PubChem CID 10288433) has the molecular formula C29H30ClN3 and a molecular weight of 456.03 g/mol. Its IUPAC name is 1-N-(7-chloroquinolin-4-yl)-4-N-[3-methyl-5-(3-methylphenyl)phenyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-(7-chloroquinolin-4-yl)-4-N-[3-methyl-5-(3-methylphenyl)phenyl]cyclohexane-1,4-diamine
PubChem CID10288433
Molecular FormulaC29H30ClN3
Molecular Weight456.03 g/mol
Exact Mass455.21
IUPAC Name1-N-(7-chloroquinolin-4-yl)-4-N-[3-methyl-5-(3-methylphenyl)phenyl]cyclohexane-1,4-diamine
SMILESCc1cccc(-c2cc(C)cc(NC3CCC(Nc4ccnc5cc(Cl)ccc45)CC3)c2)c1
InChIInChI=1S/C29H30ClN3/c1-19-4-3-5-21(14-19)22-15-20(2)16-26(17-22)32-24-7-9-25(10-8-24)33-28-12-13-31-29-18-23(30)6-11-27(28)29/h3-6,11-18,24-25,32H,7-10H2,1-2H3,(H,31,33)
InChIKeyJGUQMKGNRXGZSB-UHFFFAOYSA-N
XLogP8.01
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.03
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-(7-chloroquinolin-4-yl)-4-N-[3-methyl-5-(3-methylphenyl)phenyl]cyclohexane-1,4-diamine?
The IUPAC name of 1-N-(7-chloroquinolin-4-yl)-4-N-[3-methyl-5-(3-methylphenyl)phenyl]cyclohexane-1,4-diamine (CID 10288433) is 1-N-(7-chloroquinolin-4-yl)-4-N-[3-methyl-5-(3-methylphenyl)phenyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-(7-chloroquinolin-4-yl)-4-N-[3-methyl-5-(3-methylphenyl)phenyl]cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-(7-chloroquinolin-4-yl)-4-N-[3-methyl-5-(3-methylphenyl)phenyl]cyclohexane-1,4-diamine is Cc1cccc(-c2cc(C)cc(NC3CCC(Nc4ccnc5cc(Cl)ccc45)CC3)c2)c1.
What is the InChIKey of 1-N-(7-chloroquinolin-4-yl)-4-N-[3-methyl-5-(3-methylphenyl)phenyl]cyclohexane-1,4-diamine?
The InChIKey is JGUQMKGNRXGZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3/c1-19-4-3-5-21(14-19)22-15-20(2)16-26(17-22)32-24-7-9-25(10-8-24)33-28-12-13-31-29-18-23(30)6-11-27(28)29/h3-6,11-18,24-25,32H,7-10H2,1-2H3,(H,31,33).
What are the key properties of 1-N-(7-chloroquinolin-4-yl)-4-N-[3-methyl-5-(3-methylphenyl)phenyl]cyclohexane-1,4-diamine?
1-N-(7-chloroquinolin-4-yl)-4-N-[3-methyl-5-(3-methylphenyl)phenyl]cyclohexane-1,4-diamine has a molecular weight of 456.03 g/mol, XLogP of 8.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(7-chloroquinolin-4-yl)-4-N-[3-methyl-5-(3-methylphenyl)phenyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 10288433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).