1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(2,2-dimethylpropyl)urea

C16H23N3O3 — CID 110747559

IUPAC1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(2,2-dimethylpropyl)urea
SMILESCC(=O)N1CCOc2ccc(NC(=O)NCC(C)(C)C)cc21
InChIInChI=1S/C16H23N3O3/c1-11(20)19-7-8-22-14-6-5-12(9-13(14)19)18-15(21)17-10-16(2,3)4/h5-6,9H,7-8,10H2,1-4H3,(H2,17,18,21)
InChIKeyQACPELZOJLFOTJ-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.60
Rot. Bonds2

About 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(2,2-dimethylpropyl)urea

1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(2,2-dimethylpropyl)urea (PubChem CID 110747559) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(2,2-dimethylpropyl)urea.

Molecular Properties

Compound Name1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(2,2-dimethylpropyl)urea
PubChem CID110747559
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(2,2-dimethylpropyl)urea
SMILESCC(=O)N1CCOc2ccc(NC(=O)NCC(C)(C)C)cc21
InChIInChI=1S/C16H23N3O3/c1-11(20)19-7-8-22-14-6-5-12(9-13(14)19)18-15(21)17-10-16(2,3)4/h5-6,9H,7-8,10H2,1-4H3,(H2,17,18,21)
InChIKeyQACPELZOJLFOTJ-UHFFFAOYSA-N
XLogP2.60
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanesulfonamide
CID 110412787
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-bromobenzamide
CID 110639759
1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-propan-2-ylurea
CID 110747560
1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-(4-chlorophenyl)urea
CID 110639908
1-(6-hydroxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 10679323
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 12510541
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,2-dimethylpropylcarbamoylamino)acetamide
CID 110673536
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(3-fluorophenoxy)acetamide
CID 110715051
1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 97226753
3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,1-diethylurea
CID 110639935
1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2,2-dimethylpropyl)urea
CID 110673110
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-ethylthiophene-2-sulfonamide
CID 110412812

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(2,2-dimethylpropyl)urea?
The IUPAC name of 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(2,2-dimethylpropyl)urea (CID 110747559) is 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(2,2-dimethylpropyl)urea.
What is the SMILES notation for 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(2,2-dimethylpropyl)urea?
The canonical SMILES for 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(2,2-dimethylpropyl)urea is CC(=O)N1CCOc2ccc(NC(=O)NCC(C)(C)C)cc21.
What is the InChIKey of 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(2,2-dimethylpropyl)urea?
The InChIKey is QACPELZOJLFOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-11(20)19-7-8-22-14-6-5-12(9-13(14)19)18-15(21)17-10-16(2,3)4/h5-6,9H,7-8,10H2,1-4H3,(H2,17,18,21).
What are the key properties of 1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(2,2-dimethylpropyl)urea?
1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(2,2-dimethylpropyl)urea has a molecular weight of 305.38 g/mol, XLogP of 2.60, 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-6-yl)-3-(2,2-dimethylpropyl)urea is sourced from PubChem (CID 110747559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).