1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-cyclohexyl-3-(2-methylphenyl)urea

C26H30ClN3O — CID 3215116

IUPAC1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-cyclohexyl-3-(2-methylphenyl)urea
SMILESCc1cc(C)c2nc(Cl)c(CN(C(=O)Nc3ccccc3C)C3CCCCC3)cc2c1
InChIInChI=1S/C26H30ClN3O/c1-17-13-19(3)24-20(14-17)15-21(25(27)29-24)16-30(22-10-5-4-6-11-22)26(31)28-23-12-8-7-9-18(23)2/h7-9,12-15,22H,4-6,10-11,16H2,1-3H3,(H,28,31)
InChIKeyOFILKEOAJSAONV-UHFFFAOYSA-N
MW436.00 g/mol
LogP7.18
Rot. Bonds4

About 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-cyclohexyl-3-(2-methylphenyl)urea

1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-cyclohexyl-3-(2-methylphenyl)urea (PubChem CID 3215116) has the molecular formula C26H30ClN3O and a molecular weight of 436.00 g/mol. Its IUPAC name is 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-cyclohexyl-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-cyclohexyl-3-(2-methylphenyl)urea
PubChem CID3215116
Molecular FormulaC26H30ClN3O
Molecular Weight436.00 g/mol
Exact Mass435.21
IUPAC Name1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-cyclohexyl-3-(2-methylphenyl)urea
SMILESCc1cc(C)c2nc(Cl)c(CN(C(=O)Nc3ccccc3C)C3CCCCC3)cc2c1
InChIInChI=1S/C26H30ClN3O/c1-17-13-19(3)24-20(14-17)15-21(25(27)29-24)16-30(22-10-5-4-6-11-22)26(31)28-23-12-8-7-9-18(23)2/h7-9,12-15,22H,4-6,10-11,16H2,1-3H3,(H,28,31)
InChIKeyOFILKEOAJSAONV-UHFFFAOYSA-N
XLogP7.18
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.00
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-cyclopropyl-3-(2-methylphenyl)urea
CID 1467828
N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-cyclohexylbenzamide
CID 3215123
N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-cyclopentylacetamide
CID 1459902
N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-cyclohexylcyclobutanecarboxamide
CID 3215121
1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)urea
CID 3216920
1-cyclopentyl-3-(2-methylphenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea
CID 1466341
1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-1-cyclopropyl-3-(2-methylphenyl)thiourea
CID 6498869
3-(2-chlorophenyl)-1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1449416
3-(2-chlorophenyl)-1-cyclohexyl-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea
CID 6498545
N-benzyl-N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]cyclopropanecarboxamide
CID 3215107
N-[(2-chloro-8-methylquinolin-3-yl)methyl]-N-cyclopentylfuran-2-carboxamide
CID 1459732
N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]cyclohexanamine
CID 857469

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-cyclohexyl-3-(2-methylphenyl)urea?
The IUPAC name of 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-cyclohexyl-3-(2-methylphenyl)urea (CID 3215116) is 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-cyclohexyl-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-cyclohexyl-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-cyclohexyl-3-(2-methylphenyl)urea is Cc1cc(C)c2nc(Cl)c(CN(C(=O)Nc3ccccc3C)C3CCCCC3)cc2c1.
What is the InChIKey of 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-cyclohexyl-3-(2-methylphenyl)urea?
The InChIKey is OFILKEOAJSAONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O/c1-17-13-19(3)24-20(14-17)15-21(25(27)29-24)16-30(22-10-5-4-6-11-22)26(31)28-23-12-8-7-9-18(23)2/h7-9,12-15,22H,4-6,10-11,16H2,1-3H3,(H,28,31).
What are the key properties of 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-cyclohexyl-3-(2-methylphenyl)urea?
1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-cyclohexyl-3-(2-methylphenyl)urea has a molecular weight of 436.00 g/mol, XLogP of 7.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-cyclohexyl-3-(2-methylphenyl)urea is sourced from PubChem (CID 3215116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).