6-amino-4-[2-(1-methylpiperidin-2-yl)ethyl]-1,4-benzoxazin-3-one

C16H23N3O2 — CID 107912116

IUPAC6-amino-4-[2-(1-methylpiperidin-2-yl)ethyl]-1,4-benzoxazin-3-one
SMILESCN1CCCCC1CCN1C(=O)COc2ccc(N)cc21
InChIInChI=1S/C16H23N3O2/c1-18-8-3-2-4-13(18)7-9-19-14-10-12(17)5-6-15(14)21-11-16(19)20/h5-6,10,13H,2-4,7-9,11,17H2,1H3
InChIKeyJLKYKWSEGPTJTQ-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.87
Rot. Bonds3

About 6-amino-4-[2-(1-methylpiperidin-2-yl)ethyl]-1,4-benzoxazin-3-one

6-amino-4-[2-(1-methylpiperidin-2-yl)ethyl]-1,4-benzoxazin-3-one (PubChem CID 107912116) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 6-amino-4-[2-(1-methylpiperidin-2-yl)ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-[2-(1-methylpiperidin-2-yl)ethyl]-1,4-benzoxazin-3-one
PubChem CID107912116
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name6-amino-4-[2-(1-methylpiperidin-2-yl)ethyl]-1,4-benzoxazin-3-one
SMILESCN1CCCCC1CCN1C(=O)COc2ccc(N)cc21
InChIInChI=1S/C16H23N3O2/c1-18-8-3-2-4-13(18)7-9-19-14-10-12(17)5-6-15(14)21-11-16(19)20/h5-6,10,13H,2-4,7-9,11,17H2,1H3
InChIKeyJLKYKWSEGPTJTQ-UHFFFAOYSA-N
XLogP1.87
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-amino-4-[2-(1-methylpiperidin-2-yl)ethyl]-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-fluoro-4-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]-1,4-benzoxazin-3-one
CID 97206499
6-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486
6-amino-4-(piperidin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 115209200
6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one
CID 107703729
5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile
CID 54965942
6-amino-4-(hydrazinylmethyl)-1,4-benzoxazin-3-one
CID 115260484
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
6-amino-4-(piperidin-4-ylmethyl)-1,4-benzoxazin-3-one
CID 115209824
6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
CID 60922931
2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 115241032
1-[2-(1-methylpiperidin-2-yl)ethyl]-4,5-dihydro-3H-1,4-benzodiazepin-2-one
CID 107913495
6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one
CID 115135141

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[2-(1-methylpiperidin-2-yl)ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-[2-(1-methylpiperidin-2-yl)ethyl]-1,4-benzoxazin-3-one (CID 107912116) is 6-amino-4-[2-(1-methylpiperidin-2-yl)ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-[2-(1-methylpiperidin-2-yl)ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-[2-(1-methylpiperidin-2-yl)ethyl]-1,4-benzoxazin-3-one is CN1CCCCC1CCN1C(=O)COc2ccc(N)cc21.
What is the InChIKey of 6-amino-4-[2-(1-methylpiperidin-2-yl)ethyl]-1,4-benzoxazin-3-one?
The InChIKey is JLKYKWSEGPTJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-18-8-3-2-4-13(18)7-9-19-14-10-12(17)5-6-15(14)21-11-16(19)20/h5-6,10,13H,2-4,7-9,11,17H2,1H3.
What are the key properties of 6-amino-4-[2-(1-methylpiperidin-2-yl)ethyl]-1,4-benzoxazin-3-one?
6-amino-4-[2-(1-methylpiperidin-2-yl)ethyl]-1,4-benzoxazin-3-one has a molecular weight of 289.38 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[2-(1-methylpiperidin-2-yl)ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 107912116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).