1-(4-chlorophenyl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]urea

C17H16ClN3O3 — CID 110404511

IUPAC1-(4-chlorophenyl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]urea
SMILESCN1C(=O)C(CNC(=O)Nc2ccc(Cl)cc2)Oc2ccccc21
InChIInChI=1S/C17H16ClN3O3/c1-21-13-4-2-3-5-14(13)24-15(16(21)22)10-19-17(23)20-12-8-6-11(18)7-9-12/h2-9,15H,10H2,1H3,(H2,19,20,23)
InChIKeyAMFOQWAHTXGMLC-UHFFFAOYSA-N
MW345.79 g/mol
LogP2.89
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]urea

1-(4-chlorophenyl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]urea (PubChem CID 110404511) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]urea
PubChem CID110404511
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name1-(4-chlorophenyl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]urea
SMILESCN1C(=O)C(CNC(=O)Nc2ccc(Cl)cc2)Oc2ccccc21
InChIInChI=1S/C17H16ClN3O3/c1-21-13-4-2-3-5-14(13)24-15(16(21)22)10-19-17(23)20-12-8-6-11(18)7-9-12/h2-9,15H,10H2,1H3,(H2,19,20,23)
InChIKeyAMFOQWAHTXGMLC-UHFFFAOYSA-N
XLogP2.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]-2-phenylacetamide
CID 110404497
2-chloro-6-fluoro-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzamide
CID 110404522
N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]-2,2-diphenylacetamide
CID 110404491
4-fluoro-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzamide
CID 110404478
2-(4-fluorophenyl)-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]acetamide
CID 110404498
2-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]acetamide
CID 110404508
2-chloro-6-fluoro-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]benzamide
CID 110404837
1-(4-chlorophenyl)-3-[(2-oxo-3-phenyl-1,3-oxazolidin-5-yl)methyl]urea
CID 16922883
1-(4-chlorophenyl)-3-[(2-phenylcyclopropyl)methyl]urea
CID 155436496
1-(4-chlorophenyl)-3-[[(3R,4R)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea
CID 100829022
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]-3-phenoxypropanamide
CID 110404823
4-fluoro-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]benzamide
CID 110404798

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]urea (CID 110404511) is 1-(4-chlorophenyl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]urea is CN1C(=O)C(CNC(=O)Nc2ccc(Cl)cc2)Oc2ccccc21.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]urea?
The InChIKey is AMFOQWAHTXGMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-21-13-4-2-3-5-14(13)24-15(16(21)22)10-19-17(23)20-12-8-6-11(18)7-9-12/h2-9,15H,10H2,1H3,(H2,19,20,23).
What are the key properties of 1-(4-chlorophenyl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]urea?
1-(4-chlorophenyl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]urea has a molecular weight of 345.79 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]urea is sourced from PubChem (CID 110404511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).