N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-cyclohexylbenzamide

C25H27ClN2O — CID 3215123

IUPACN-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-cyclohexylbenzamide
SMILESCc1cc(C)c2nc(Cl)c(CN(C(=O)c3ccccc3)C3CCCCC3)cc2c1
InChIInChI=1S/C25H27ClN2O/c1-17-13-18(2)23-20(14-17)15-21(24(26)27-23)16-28(22-11-7-4-8-12-22)25(29)19-9-5-3-6-10-19/h3,5-6,9-10,13-15,22H,4,7-8,11-12,16H2,1-2H3
InChIKeyAXQWMHRFUUPYEO-UHFFFAOYSA-N
MW406.96 g/mol
LogP6.48
Rot. Bonds4

About N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-cyclohexylbenzamide

N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-cyclohexylbenzamide (PubChem CID 3215123) has the molecular formula C25H27ClN2O and a molecular weight of 406.96 g/mol. Its IUPAC name is N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-cyclohexylbenzamide.

Molecular Properties

Compound NameN-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-cyclohexylbenzamide
PubChem CID3215123
Molecular FormulaC25H27ClN2O
Molecular Weight406.96 g/mol
Exact Mass406.18
IUPAC NameN-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-cyclohexylbenzamide
SMILESCc1cc(C)c2nc(Cl)c(CN(C(=O)c3ccccc3)C3CCCCC3)cc2c1
InChIInChI=1S/C25H27ClN2O/c1-17-13-18(2)23-20(14-17)15-21(24(26)27-23)16-28(22-11-7-4-8-12-22)25(29)19-9-5-3-6-10-19/h3,5-6,9-10,13-15,22H,4,7-8,11-12,16H2,1-2H3
InChIKeyAXQWMHRFUUPYEO-UHFFFAOYSA-N
XLogP6.48
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.96
LogP ≤ 56.48
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-cyclohexylbenzamide?
The IUPAC name of N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-cyclohexylbenzamide (CID 3215123) is N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-cyclohexylbenzamide.
What is the SMILES notation for N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-cyclohexylbenzamide?
The canonical SMILES for N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-cyclohexylbenzamide is Cc1cc(C)c2nc(Cl)c(CN(C(=O)c3ccccc3)C3CCCCC3)cc2c1.
What is the InChIKey of N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-cyclohexylbenzamide?
The InChIKey is AXQWMHRFUUPYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O/c1-17-13-18(2)23-20(14-17)15-21(24(26)27-23)16-28(22-11-7-4-8-12-22)25(29)19-9-5-3-6-10-19/h3,5-6,9-10,13-15,22H,4,7-8,11-12,16H2,1-2H3.
What are the key properties of N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-cyclohexylbenzamide?
N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-cyclohexylbenzamide has a molecular weight of 406.96 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-cyclohexylbenzamide is sourced from PubChem (CID 3215123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).