3-(2,5-dimethylphenyl)-1-methyl-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea

C20H21N3O2 — CID 50749594

IUPAC3-(2,5-dimethylphenyl)-1-methyl-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea
SMILESCc1ccc(C)c(NC(=O)N(C)Cc2cc(=O)[nH]c3ccccc23)c1
InChIInChI=1S/C20H21N3O2/c1-13-8-9-14(2)18(10-13)22-20(25)23(3)12-15-11-19(24)21-17-7-5-4-6-16(15)17/h4-11H,12H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyPDMFPABOMKXZES-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.81
Rot. Bonds3

About 3-(2,5-dimethylphenyl)-1-methyl-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea

3-(2,5-dimethylphenyl)-1-methyl-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea (PubChem CID 50749594) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-1-methyl-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-1-methyl-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea
PubChem CID50749594
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name3-(2,5-dimethylphenyl)-1-methyl-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea
SMILESCc1ccc(C)c(NC(=O)N(C)Cc2cc(=O)[nH]c3ccccc23)c1
InChIInChI=1S/C20H21N3O2/c1-13-8-9-14(2)18(10-13)22-20(25)23(3)12-15-11-19(24)21-17-7-5-4-6-16(15)17/h4-11H,12H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyPDMFPABOMKXZES-UHFFFAOYSA-N
XLogP3.81
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-1-methyl-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea?
The IUPAC name of 3-(2,5-dimethylphenyl)-1-methyl-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea (CID 50749594) is 3-(2,5-dimethylphenyl)-1-methyl-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-1-methyl-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea?
The canonical SMILES for 3-(2,5-dimethylphenyl)-1-methyl-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea is Cc1ccc(C)c(NC(=O)N(C)Cc2cc(=O)[nH]c3ccccc23)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-1-methyl-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea?
The InChIKey is PDMFPABOMKXZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-13-8-9-14(2)18(10-13)22-20(25)23(3)12-15-11-19(24)21-17-7-5-4-6-16(15)17/h4-11H,12H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of 3-(2,5-dimethylphenyl)-1-methyl-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea?
3-(2,5-dimethylphenyl)-1-methyl-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea has a molecular weight of 335.41 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-1-methyl-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea is sourced from PubChem (CID 50749594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).