6-amino-2-phenyl-4-propyl-1,4-benzoxazin-3-one

C17H18N2O2 — CID 82022162

IUPAC6-amino-2-phenyl-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)C(c2ccccc2)Oc2ccc(N)cc21
InChIInChI=1S/C17H18N2O2/c1-2-10-19-14-11-13(18)8-9-15(14)21-16(17(19)20)12-6-4-3-5-7-12/h3-9,11,16H,2,10,18H2,1H3
InChIKeyWYODQAUJULQRQG-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.15
Rot. Bonds3

About 6-amino-2-phenyl-4-propyl-1,4-benzoxazin-3-one

6-amino-2-phenyl-4-propyl-1,4-benzoxazin-3-one (PubChem CID 82022162) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 6-amino-2-phenyl-4-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-2-phenyl-4-propyl-1,4-benzoxazin-3-one
PubChem CID82022162
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name6-amino-2-phenyl-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)C(c2ccccc2)Oc2ccc(N)cc21
InChIInChI=1S/C17H18N2O2/c1-2-10-19-14-11-13(18)8-9-15(14)21-16(17(19)20)12-6-4-3-5-7-12/h3-9,11,16H,2,10,18H2,1H3
InChIKeyWYODQAUJULQRQG-UHFFFAOYSA-N
XLogP3.15
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-4-ethyl-2-phenyl-1,4-benzoxazin-3-one
CID 82022163
6-amino-4-(2-methylpropyl)-2-phenyl-1,4-benzoxazin-3-one
CID 82022157
3-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738904
4-(4-aminobutyl)-2-phenyl-1,4-benzoxazin-3-one
CID 82022144
5-amino-4-ethyl-2-phenyl-1,4-benzoxazin-3-one
CID 82346261
6-amino-4-propylspiro[1,4-benzoxazine-2,1'-cyclohexane]-3-one
CID 82354744
2-(3-aminophenyl)-4-methyl-1,4-benzoxazin-3-one
CID 116990980
6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one
CID 115201020
(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one
CID 28863048
6-amino-2-ethyl-4-(2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82019372
6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82063129
6-amino-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one
CID 115197702

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-phenyl-4-propyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-2-phenyl-4-propyl-1,4-benzoxazin-3-one (CID 82022162) is 6-amino-2-phenyl-4-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-2-phenyl-4-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-2-phenyl-4-propyl-1,4-benzoxazin-3-one is CCCN1C(=O)C(c2ccccc2)Oc2ccc(N)cc21.
What is the InChIKey of 6-amino-2-phenyl-4-propyl-1,4-benzoxazin-3-one?
The InChIKey is WYODQAUJULQRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-2-10-19-14-11-13(18)8-9-15(14)21-16(17(19)20)12-6-4-3-5-7-12/h3-9,11,16H,2,10,18H2,1H3.
What are the key properties of 6-amino-2-phenyl-4-propyl-1,4-benzoxazin-3-one?
6-amino-2-phenyl-4-propyl-1,4-benzoxazin-3-one has a molecular weight of 282.34 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-phenyl-4-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82022162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).