1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-3,3-dimethylurea

C22H24ClN3O2 — CID 1459843

IUPAC1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-3,3-dimethylurea
SMILESCOc1ccccc1CN(Cc1cc2cc(C)ccc2nc1Cl)C(=O)N(C)C
InChIInChI=1S/C22H24ClN3O2/c1-15-9-10-19-17(11-15)12-18(21(23)24-19)14-26(22(27)25(2)3)13-16-7-5-6-8-20(16)28-4/h5-12H,13-14H2,1-4H3
InChIKeyNKIBFNVQHIDBCL-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.89
Rot. Bonds5

About 1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-3,3-dimethylurea

1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-3,3-dimethylurea (PubChem CID 1459843) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-3,3-dimethylurea.

Molecular Properties

Compound Name1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-3,3-dimethylurea
PubChem CID1459843
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-3,3-dimethylurea
SMILESCOc1ccccc1CN(Cc1cc2cc(C)ccc2nc1Cl)C(=O)N(C)C
InChIInChI=1S/C22H24ClN3O2/c1-15-9-10-19-17(11-15)12-18(21(23)24-19)14-26(22(27)25(2)3)13-16-7-5-6-8-20(16)28-4/h5-12H,13-14H2,1-4H3
InChIKeyNKIBFNVQHIDBCL-UHFFFAOYSA-N
XLogP4.89
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxyphenyl)methyl]furan-2-carboxamide
CID 1459845
N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1459808
N-benzyl-N-[(2-chloro-6-methylquinolin-3-yl)methyl]propanamide
CID 1459799
N-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-methoxy-N-(thiophen-2-ylmethyl)acetamide
CID 1459828
1-benzyl-1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-3,3-dimethylurea
CID 23913689
N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-2-methylbenzamide
CID 3229697
N-[(2-methoxyphenyl)methyl]-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 1453507
N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-5-methyl-1-benzofuran-2-carboxamide
CID 110907473
N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-cyclopentyl-2-methoxyacetamide
CID 856832
N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-fluoro-N-[(3-methylphenyl)methyl]benzamide
CID 3229754
N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-cyclopentylacetamide
CID 856829
3-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1449582

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-3,3-dimethylurea?
The IUPAC name of 1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-3,3-dimethylurea (CID 1459843) is 1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-3,3-dimethylurea.
What is the SMILES notation for 1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-3,3-dimethylurea?
The canonical SMILES for 1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-3,3-dimethylurea is COc1ccccc1CN(Cc1cc2cc(C)ccc2nc1Cl)C(=O)N(C)C.
What is the InChIKey of 1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-3,3-dimethylurea?
The InChIKey is NKIBFNVQHIDBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-15-9-10-19-17(11-15)12-18(21(23)24-19)14-26(22(27)25(2)3)13-16-7-5-6-8-20(16)28-4/h5-12H,13-14H2,1-4H3.
What are the key properties of 1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-3,3-dimethylurea?
1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-3,3-dimethylurea has a molecular weight of 397.91 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-3,3-dimethylurea is sourced from PubChem (CID 1459843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).