1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylphenyl)urea

C22H25N3O3 — CID 138456905

IUPAC1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylphenyl)urea
SMILESCc1cc(C)c2[nH]c(=O)c(CN(CCO)C(=O)Nc3ccccc3C)cc2c1
InChIInChI=1S/C22H25N3O3/c1-14-10-16(3)20-17(11-14)12-18(21(27)24-20)13-25(8-9-26)22(28)23-19-7-5-4-6-15(19)2/h4-7,10-12,26H,8-9,13H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyXXZCUMSTLDGVBM-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.48
Rot. Bonds5

About 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylphenyl)urea

1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylphenyl)urea (PubChem CID 138456905) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylphenyl)urea
PubChem CID138456905
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylphenyl)urea
SMILESCc1cc(C)c2[nH]c(=O)c(CN(CCO)C(=O)Nc3ccccc3C)cc2c1
InChIInChI=1S/C22H25N3O3/c1-14-10-16(3)20-17(11-14)12-18(21(27)24-20)13-25(8-9-26)22(28)23-19-7-5-4-6-15(19)2/h4-7,10-12,26H,8-9,13H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyXXZCUMSTLDGVBM-UHFFFAOYSA-N
XLogP3.48
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylphenyl)urea?
The IUPAC name of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylphenyl)urea (CID 138456905) is 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylphenyl)urea is Cc1cc(C)c2[nH]c(=O)c(CN(CCO)C(=O)Nc3ccccc3C)cc2c1.
What is the InChIKey of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylphenyl)urea?
The InChIKey is XXZCUMSTLDGVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14-10-16(3)20-17(11-14)12-18(21(27)24-20)13-25(8-9-26)22(28)23-19-7-5-4-6-15(19)2/h4-7,10-12,26H,8-9,13H2,1-3H3,(H,23,28)(H,24,27).
What are the key properties of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylphenyl)urea?
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylphenyl)urea has a molecular weight of 379.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylphenyl)urea is sourced from PubChem (CID 138456905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).