4-chloro-N-[(2-chloroquinolin-3-yl)methyl]-N-cyclohexylbenzamide

C23H22Cl2N2O — CID 42706466

IUPAC4-chloro-N-[(2-chloroquinolin-3-yl)methyl]-N-cyclohexylbenzamide
SMILESO=C(c1ccc(Cl)cc1)N(Cc1cc2ccccc2nc1Cl)C1CCCCC1
InChIInChI=1S/C23H22Cl2N2O/c24-19-12-10-16(11-13-19)23(28)27(20-7-2-1-3-8-20)15-18-14-17-6-4-5-9-21(17)26-22(18)25/h4-6,9-14,20H,1-3,7-8,15H2
InChIKeyRTBAOGPQUMZADJ-UHFFFAOYSA-N
MW413.35 g/mol
LogP6.52
Rot. Bonds4

About 4-chloro-N-[(2-chloroquinolin-3-yl)methyl]-N-cyclohexylbenzamide

4-chloro-N-[(2-chloroquinolin-3-yl)methyl]-N-cyclohexylbenzamide (PubChem CID 42706466) has the molecular formula C23H22Cl2N2O and a molecular weight of 413.35 g/mol. Its IUPAC name is 4-chloro-N-[(2-chloroquinolin-3-yl)methyl]-N-cyclohexylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2-chloroquinolin-3-yl)methyl]-N-cyclohexylbenzamide
PubChem CID42706466
Molecular FormulaC23H22Cl2N2O
Molecular Weight413.35 g/mol
Exact Mass412.11
IUPAC Name4-chloro-N-[(2-chloroquinolin-3-yl)methyl]-N-cyclohexylbenzamide
SMILESO=C(c1ccc(Cl)cc1)N(Cc1cc2ccccc2nc1Cl)C1CCCCC1
InChIInChI=1S/C23H22Cl2N2O/c24-19-12-10-16(11-13-19)23(28)27(20-7-2-1-3-8-20)15-18-14-17-6-4-5-9-21(17)26-22(18)25/h4-6,9-14,20H,1-3,7-8,15H2
InChIKeyRTBAOGPQUMZADJ-UHFFFAOYSA-N
XLogP6.52
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.35
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzylpiperidin-4-yl)-N-[(2-chloroquinolin-3-yl)methyl]naphthalene-2-carboxamide
CID 42699128
N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-cyclohexylbenzamide
CID 3215123
N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-cyclopentylacetamide
CID 856829
N-[(2-chloroquinolin-3-yl)methyl]-1-cyclopentyl-N-methylmethanamine
CID 62060549
4-chloro-N-(cyanomethyl)-N-cyclohexylbenzamide
CID 94699877
N-cyclohexyl-4-methoxy-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1394966
N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-cyclopentylcyclopropanecarboxamide
CID 856830
N-(3-bromopropyl)-4-chloro-N-cyclobutylbenzamide
CID 102872326
N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-cyclopentyl-4-fluorobenzamide
CID 92762384
N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-cyclopentyl-2-methoxyacetamide
CID 856832
3,5-dichloro-N-(2-chloroethyl)-N-cyclohexylbenzamide
CID 63391653
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-cyclohexyl-3,5-dimethylbenzamide
CID 8875279

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-chloroquinolin-3-yl)methyl]-N-cyclohexylbenzamide?
The IUPAC name of 4-chloro-N-[(2-chloroquinolin-3-yl)methyl]-N-cyclohexylbenzamide (CID 42706466) is 4-chloro-N-[(2-chloroquinolin-3-yl)methyl]-N-cyclohexylbenzamide.
What is the SMILES notation for 4-chloro-N-[(2-chloroquinolin-3-yl)methyl]-N-cyclohexylbenzamide?
The canonical SMILES for 4-chloro-N-[(2-chloroquinolin-3-yl)methyl]-N-cyclohexylbenzamide is O=C(c1ccc(Cl)cc1)N(Cc1cc2ccccc2nc1Cl)C1CCCCC1.
What is the InChIKey of 4-chloro-N-[(2-chloroquinolin-3-yl)methyl]-N-cyclohexylbenzamide?
The InChIKey is RTBAOGPQUMZADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O/c24-19-12-10-16(11-13-19)23(28)27(20-7-2-1-3-8-20)15-18-14-17-6-4-5-9-21(17)26-22(18)25/h4-6,9-14,20H,1-3,7-8,15H2.
What are the key properties of 4-chloro-N-[(2-chloroquinolin-3-yl)methyl]-N-cyclohexylbenzamide?
4-chloro-N-[(2-chloroquinolin-3-yl)methyl]-N-cyclohexylbenzamide has a molecular weight of 413.35 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-chloroquinolin-3-yl)methyl]-N-cyclohexylbenzamide is sourced from PubChem (CID 42706466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).