1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-propan-2-ylurea

C14H19N3O3 — CID 110747560

IUPAC1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-propan-2-ylurea
SMILESCC(=O)N1CCOc2cc(NC(=O)NC(C)C)ccc21
InChIInChI=1S/C14H19N3O3/c1-9(2)15-14(19)16-11-4-5-12-13(8-11)20-7-6-17(12)10(3)18/h4-5,8-9H,6-7H2,1-3H3,(H2,15,16,19)
InChIKeyPHRIGDIHMPRSEB-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.96
Rot. Bonds2

About 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-propan-2-ylurea

1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-propan-2-ylurea (PubChem CID 110747560) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-propan-2-ylurea
PubChem CID110747560
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-propan-2-ylurea
SMILESCC(=O)N1CCOc2cc(NC(=O)NC(C)C)ccc21
InChIInChI=1S/C14H19N3O3/c1-9(2)15-14(19)16-11-4-5-12-13(8-11)20-7-6-17(12)10(3)18/h4-5,8-9H,6-7H2,1-3H3,(H2,15,16,19)
InChIKeyPHRIGDIHMPRSEB-UHFFFAOYSA-N
XLogP1.96
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.96
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-(4-chlorophenyl)urea
CID 110639908
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-propan-2-ylbenzamide
CID 110639879
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)-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
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-fluorobenzenesulfonamide
CID 110639956
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)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110639941
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-(2-methoxyphenoxy)acetamide
CID 110639921
4-acetyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519416

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-propan-2-ylurea?
The IUPAC name of 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-propan-2-ylurea (CID 110747560) is 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-propan-2-ylurea?
The canonical SMILES for 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-propan-2-ylurea is CC(=O)N1CCOc2cc(NC(=O)NC(C)C)ccc21.
What is the InChIKey of 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-propan-2-ylurea?
The InChIKey is PHRIGDIHMPRSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-9(2)15-14(19)16-11-4-5-12-13(8-11)20-7-6-17(12)10(3)18/h4-5,8-9H,6-7H2,1-3H3,(H2,15,16,19).
What are the key properties of 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-propan-2-ylurea?
1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-propan-2-ylurea has a molecular weight of 277.32 g/mol, XLogP of 1.96, 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-propan-2-ylurea is sourced from PubChem (CID 110747560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).