1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-phenylurea

C22H24ClN3O2 — CID 3216929

IUPAC1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-phenylurea
SMILESCOCCN(Cc1cc2cc(C)cc(C)c2nc1Cl)C(=O)Nc1ccccc1
InChIInChI=1S/C22H24ClN3O2/c1-15-11-16(2)20-17(12-15)13-18(21(23)25-20)14-26(9-10-28-3)22(27)24-19-7-5-4-6-8-19/h4-8,11-13H,9-10,14H2,1-3H3,(H,24,27)
InChIKeyMDMDOFQJYGQPMX-UHFFFAOYSA-N
MW397.91 g/mol
LogP5.19
Rot. Bonds6

About 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-phenylurea

1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-phenylurea (PubChem CID 3216929) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-phenylurea.

Molecular Properties

Compound Name1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-phenylurea
PubChem CID3216929
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-phenylurea
SMILESCOCCN(Cc1cc2cc(C)cc(C)c2nc1Cl)C(=O)Nc1ccccc1
InChIInChI=1S/C22H24ClN3O2/c1-15-11-16(2)20-17(12-15)13-18(21(23)25-20)14-26(9-10-28-3)22(27)24-19-7-5-4-6-8-19/h4-8,11-13H,9-10,14H2,1-3H3,(H,24,27)
InChIKeyMDMDOFQJYGQPMX-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-6,8-dimethylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-phenylurea?
The IUPAC name of 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-phenylurea (CID 3216929) is 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-phenylurea.
What is the SMILES notation for 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-phenylurea?
The canonical SMILES for 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-phenylurea is COCCN(Cc1cc2cc(C)cc(C)c2nc1Cl)C(=O)Nc1ccccc1.
What is the InChIKey of 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-phenylurea?
The InChIKey is MDMDOFQJYGQPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-15-11-16(2)20-17(12-15)13-18(21(23)25-20)14-26(9-10-28-3)22(27)24-19-7-5-4-6-8-19/h4-8,11-13H,9-10,14H2,1-3H3,(H,24,27).
What are the key properties of 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-phenylurea?
1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-phenylurea 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-6,8-dimethylquinolin-3-yl)methyl]-1-(2-methoxyethyl)-3-phenylurea is sourced from PubChem (CID 3216929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).