1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-chlorophenyl)urea

C17H16ClN3O3 — CID 110639908

IUPAC1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-chlorophenyl)urea
SMILESCC(=O)N1CCOc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C17H16ClN3O3/c1-11(22)21-8-9-24-16-10-14(6-7-15(16)21)20-17(23)19-13-4-2-12(18)3-5-13/h2-7,10H,8-9H2,1H3,(H2,19,20,23)
InChIKeyGMWNDXGTZLDKSW-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.73
Rot. Bonds2

About 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-chlorophenyl)urea

1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-chlorophenyl)urea (PubChem CID 110639908) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-chlorophenyl)urea
PubChem CID110639908
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-chlorophenyl)urea
SMILESCC(=O)N1CCOc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C17H16ClN3O3/c1-11(22)21-8-9-24-16-10-14(6-7-15(16)21)20-17(23)19-13-4-2-12(18)3-5-13/h2-7,10H,8-9H2,1H3,(H2,19,20,23)
InChIKeyGMWNDXGTZLDKSW-UHFFFAOYSA-N
XLogP3.73
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-propan-2-ylurea
CID 110747560
3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,1-diethylurea
CID 110639935
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-propan-2-ylbenzamide
CID 110639879
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-bromobenzamide
CID 110639876
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-phenylpropanamide
CID 110639899
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-ethylphenyl)propanamide
CID 110639944
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-phenoxyacetamide
CID 110639900
1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(2,2-dimethylpropyl)urea
CID 110747559
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-(2-methoxyphenoxy)acetamide
CID 110639921
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-fluorobenzenesulfonamide
CID 110639956
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110639941
6-chloro-N-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521483

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-chlorophenyl)urea?
The IUPAC name of 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-chlorophenyl)urea (CID 110639908) is 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-chlorophenyl)urea is CC(=O)N1CCOc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21.
What is the InChIKey of 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-chlorophenyl)urea?
The InChIKey is GMWNDXGTZLDKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-11(22)21-8-9-24-16-10-14(6-7-15(16)21)20-17(23)19-13-4-2-12(18)3-5-13/h2-7,10H,8-9H2,1H3,(H2,19,20,23).
What are the key properties of 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-chlorophenyl)urea?
1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-chlorophenyl)urea has a molecular weight of 345.79 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-chlorophenyl)urea is sourced from PubChem (CID 110639908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).