1-benzyl-3-(3-oxo-4H-1,4-benzoxazin-5-yl)urea

C16H15N3O3 — CID 110747359

IUPAC1-benzyl-3-(3-oxo-4H-1,4-benzoxazin-5-yl)urea
SMILESO=C1COc2cccc(NC(=O)NCc3ccccc3)c2N1
InChIInChI=1S/C16H15N3O3/c20-14-10-22-13-8-4-7-12(15(13)19-14)18-16(21)17-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,19,20)(H2,17,18,21)
InChIKeyMLCHXFGFOGJHMS-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.34
Rot. Bonds3

About 1-benzyl-3-(3-oxo-4H-1,4-benzoxazin-5-yl)urea

1-benzyl-3-(3-oxo-4H-1,4-benzoxazin-5-yl)urea (PubChem CID 110747359) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-benzyl-3-(3-oxo-4H-1,4-benzoxazin-5-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(3-oxo-4H-1,4-benzoxazin-5-yl)urea
PubChem CID110747359
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name1-benzyl-3-(3-oxo-4H-1,4-benzoxazin-5-yl)urea
SMILESO=C1COc2cccc(NC(=O)NCc3ccccc3)c2N1
InChIInChI=1S/C16H15N3O3/c20-14-10-22-13-8-4-7-12(15(13)19-14)18-16(21)17-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,19,20)(H2,17,18,21)
InChIKeyMLCHXFGFOGJHMS-UHFFFAOYSA-N
XLogP2.34
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-5-yl)butanamide
CID 110713199
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CID 107653389
1-benzyl-3-(2,3-dihydro-1-benzofuran-7-yl)urea
CID 110874643
5-bromo-N-(3-oxo-4H-1,4-benzoxazin-5-yl)furan-2-carboxamide
CID 110742113
1-(3-oxo-4H-1,4-benzoxazin-5-yl)-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea
CID 53476468
4-tert-butyl-N-(3-oxo-4H-1,4-benzoxazin-5-yl)benzamide
CID 110713165
3-amino-N-(3-oxo-4H-1,4-benzoxazin-5-yl)benzamide
CID 154768927
1-(2-aminophenyl)-3-benzylurea
CID 86135193
N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-5-yl)amino]-N-phenylpropanamide
CID 167790240
1-benzyl-3-[2-(dimethylamino)phenyl]urea
CID 47202175
ethyl 2-[(3-oxo-4H-1,4-benzoxazine-5-carbonyl)amino]benzoate
CID 110699795
N-[(2-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-5-carboxamide
CID 110699663

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-oxo-4H-1,4-benzoxazin-5-yl)urea?
The IUPAC name of 1-benzyl-3-(3-oxo-4H-1,4-benzoxazin-5-yl)urea (CID 110747359) is 1-benzyl-3-(3-oxo-4H-1,4-benzoxazin-5-yl)urea.
What is the SMILES notation for 1-benzyl-3-(3-oxo-4H-1,4-benzoxazin-5-yl)urea?
The canonical SMILES for 1-benzyl-3-(3-oxo-4H-1,4-benzoxazin-5-yl)urea is O=C1COc2cccc(NC(=O)NCc3ccccc3)c2N1.
What is the InChIKey of 1-benzyl-3-(3-oxo-4H-1,4-benzoxazin-5-yl)urea?
The InChIKey is MLCHXFGFOGJHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c20-14-10-22-13-8-4-7-12(15(13)19-14)18-16(21)17-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,19,20)(H2,17,18,21).
What are the key properties of 1-benzyl-3-(3-oxo-4H-1,4-benzoxazin-5-yl)urea?
1-benzyl-3-(3-oxo-4H-1,4-benzoxazin-5-yl)urea has a molecular weight of 297.31 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-oxo-4H-1,4-benzoxazin-5-yl)urea is sourced from PubChem (CID 110747359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).