1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)urea

C22H24ClN3O2 — CID 3216873

IUPAC1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)urea
SMILESCOCCN(Cc1cc2cc(C)ccc2nc1Cl)C(=O)Nc1ccccc1C
InChIInChI=1S/C22H24ClN3O2/c1-15-8-9-20-17(12-15)13-18(21(23)24-20)14-26(10-11-28-3)22(27)25-19-7-5-4-6-16(19)2/h4-9,12-13H,10-11,14H2,1-3H3,(H,25,27)
InChIKeyADZDAZQLLHKJAL-UHFFFAOYSA-N
MW397.91 g/mol
LogP5.19
Rot. Bonds6

About 1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)urea

1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)urea (PubChem CID 3216873) 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-methoxyethyl)-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)urea
PubChem CID3216873
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)urea
SMILESCOCCN(Cc1cc2cc(C)ccc2nc1Cl)C(=O)Nc1ccccc1C
InChIInChI=1S/C22H24ClN3O2/c1-15-8-9-20-17(12-15)13-18(21(23)24-20)14-26(10-11-28-3)22(27)25-19-7-5-4-6-16(19)2/h4-9,12-13H,10-11,14H2,1-3H3,(H,25,27)
InChIKeyADZDAZQLLHKJAL-UHFFFAOYSA-N
XLogP5.19
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.91
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)urea?
The IUPAC name of 1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)urea (CID 3216873) is 1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)urea is COCCN(Cc1cc2cc(C)ccc2nc1Cl)C(=O)Nc1ccccc1C.
What is the InChIKey of 1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)urea?
The InChIKey is ADZDAZQLLHKJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-15-8-9-20-17(12-15)13-18(21(23)24-20)14-26(10-11-28-3)22(27)25-19-7-5-4-6-16(19)2/h4-9,12-13H,10-11,14H2,1-3H3,(H,25,27).
What are the key properties of 1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)urea?
1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)urea has a molecular weight of 397.91 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 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-methoxyethyl)-3-(2-methylphenyl)urea is sourced from PubChem (CID 3216873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).