6-amino-4-(2-methylpropyl)-2-phenyl-1,4-benzoxazin-3-one

C18H20N2O2 — CID 82022157

IUPAC6-amino-4-(2-methylpropyl)-2-phenyl-1,4-benzoxazin-3-one
SMILESCC(C)CN1C(=O)C(c2ccccc2)Oc2ccc(N)cc21
InChIInChI=1S/C18H20N2O2/c1-12(2)11-20-15-10-14(19)8-9-16(15)22-17(18(20)21)13-6-4-3-5-7-13/h3-10,12,17H,11,19H2,1-2H3
InChIKeyUJUIHYONTULVDJ-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.39
Rot. Bonds3

About 6-amino-4-(2-methylpropyl)-2-phenyl-1,4-benzoxazin-3-one

6-amino-4-(2-methylpropyl)-2-phenyl-1,4-benzoxazin-3-one (PubChem CID 82022157) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 6-amino-4-(2-methylpropyl)-2-phenyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-(2-methylpropyl)-2-phenyl-1,4-benzoxazin-3-one
PubChem CID82022157
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name6-amino-4-(2-methylpropyl)-2-phenyl-1,4-benzoxazin-3-one
SMILESCC(C)CN1C(=O)C(c2ccccc2)Oc2ccc(N)cc21
InChIInChI=1S/C18H20N2O2/c1-12(2)11-20-15-10-14(19)8-9-16(15)22-17(18(20)21)13-6-4-3-5-7-13/h3-10,12,17H,11,19H2,1-2H3
InChIKeyUJUIHYONTULVDJ-UHFFFAOYSA-N
XLogP3.39
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-amino-4-(2-methylpropyl)-2-phenyl-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-4-ethyl-2-phenyl-1,4-benzoxazin-3-one
CID 82022163
6-amino-2-phenyl-4-propyl-1,4-benzoxazin-3-one
CID 82022162
6-amino-4-(3-amino-2-methylpropyl)-2-methyl-1,4-benzoxazin-3-one
CID 115198284
4-(1-aminopropan-2-yl)-6-fluoro-2-phenyl-1,4-benzoxazin-3-one
CID 82143059
6-amino-4-(2-amino-3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 115120302
6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82338912
2-(6-amino-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)-N,N-dimethylacetamide
CID 82022094
5-amino-4-ethyl-2-phenyl-1,4-benzoxazin-3-one
CID 82346261
2-[(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]butanenitrile
CID 115253538
6-amino-4-(1-aminopropan-2-yl)-2-methyl-1,4-benzoxazin-3-one
CID 117039853
2-(3-aminophenyl)-4-methyl-1,4-benzoxazin-3-one
CID 116990980
3-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738904

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(2-methylpropyl)-2-phenyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-(2-methylpropyl)-2-phenyl-1,4-benzoxazin-3-one (CID 82022157) is 6-amino-4-(2-methylpropyl)-2-phenyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-(2-methylpropyl)-2-phenyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-(2-methylpropyl)-2-phenyl-1,4-benzoxazin-3-one is CC(C)CN1C(=O)C(c2ccccc2)Oc2ccc(N)cc21.
What is the InChIKey of 6-amino-4-(2-methylpropyl)-2-phenyl-1,4-benzoxazin-3-one?
The InChIKey is UJUIHYONTULVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-12(2)11-20-15-10-14(19)8-9-16(15)22-17(18(20)21)13-6-4-3-5-7-13/h3-10,12,17H,11,19H2,1-2H3.
What are the key properties of 6-amino-4-(2-methylpropyl)-2-phenyl-1,4-benzoxazin-3-one?
6-amino-4-(2-methylpropyl)-2-phenyl-1,4-benzoxazin-3-one has a molecular weight of 296.37 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(2-methylpropyl)-2-phenyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82022157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).