1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-4-phenylbutan-1-one

C18H19NO2 — CID 116550220

IUPAC1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)C1CNc2ccccc2O1
InChIInChI=1S/C18H19NO2/c20-16(11-6-9-14-7-2-1-3-8-14)18-13-19-15-10-4-5-12-17(15)21-18/h1-5,7-8,10,12,18-19H,6,9,11,13H2
InChIKeyBUGUXYBUCLKTSE-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.45
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-4-phenylbutan-1-one

1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-4-phenylbutan-1-one (PubChem CID 116550220) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-4-phenylbutan-1-one
PubChem CID116550220
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)C1CNc2ccccc2O1
InChIInChI=1S/C18H19NO2/c20-16(11-6-9-14-7-2-1-3-8-14)18-13-19-15-10-4-5-12-17(15)21-18/h1-5,7-8,10,12,18-19H,6,9,11,13H2
InChIKeyBUGUXYBUCLKTSE-UHFFFAOYSA-N
XLogP3.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24690489
N-(3-amino-3-oxopropyl)-N-benzyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 113224406
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
2-(2-amino-3-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone
CID 116550378
2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone
CID 116550272
2-(5-bromo-2-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone
CID 116550365
N-(2-amino-2-oxoethyl)-N-butyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 60946313
N-[(3-fluorophenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43123311
1-(2,3-dihydro-1H-indol-2-yl)-4-phenylbutan-1-one
CID 116596816
N-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24706737
N-(cyclopropylmethyl)-N-propyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43401469
N-(1-hydroxy-2-methylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43500038

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-4-phenylbutan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-4-phenylbutan-1-one (CID 116550220) is 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-4-phenylbutan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-4-phenylbutan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-4-phenylbutan-1-one is O=C(CCCc1ccccc1)C1CNc2ccccc2O1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-4-phenylbutan-1-one?
The InChIKey is BUGUXYBUCLKTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c20-16(11-6-9-14-7-2-1-3-8-14)18-13-19-15-10-4-5-12-17(15)21-18/h1-5,7-8,10,12,18-19H,6,9,11,13H2.
What are the key properties of 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-4-phenylbutan-1-one?
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-4-phenylbutan-1-one has a molecular weight of 281.36 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-4-phenylbutan-1-one is sourced from PubChem (CID 116550220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).