4-ethyl-6-[hydroxy(piperidin-4-yl)methyl]-1,4-benzoxazin-3-one

C16H22N2O3 — CID 82339668

IUPAC4-ethyl-6-[hydroxy(piperidin-4-yl)methyl]-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(C(O)C3CCNCC3)cc21
InChIInChI=1S/C16H22N2O3/c1-2-18-13-9-12(3-4-14(13)21-10-15(18)19)16(20)11-5-7-17-8-6-11/h3-4,9,11,16-17,20H,2,5-8,10H2,1H3
InChIKeyWUIRGGAZDSLSDJ-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.46
Rot. Bonds3

About 4-ethyl-6-[hydroxy(piperidin-4-yl)methyl]-1,4-benzoxazin-3-one

4-ethyl-6-[hydroxy(piperidin-4-yl)methyl]-1,4-benzoxazin-3-one (PubChem CID 82339668) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-ethyl-6-[hydroxy(piperidin-4-yl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-ethyl-6-[hydroxy(piperidin-4-yl)methyl]-1,4-benzoxazin-3-one
PubChem CID82339668
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-ethyl-6-[hydroxy(piperidin-4-yl)methyl]-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(C(O)C3CCNCC3)cc21
InChIInChI=1S/C16H22N2O3/c1-2-18-13-9-12(3-4-14(13)21-10-15(18)19)16(20)11-5-7-17-8-6-11/h3-4,9,11,16-17,20H,2,5-8,10H2,1H3
InChIKeyWUIRGGAZDSLSDJ-UHFFFAOYSA-N
XLogP1.46
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-ethyl-6-[hydroxy(piperidin-4-yl)methyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

methyl 4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4-hydroxybutanoate
CID 82347035
4-ethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063398
4-ethyl-6-(2-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 82255594
4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216
(2,4-dimethyl-2,3-dihydro-1,4-benzoxazin-6-yl)-piperidin-4-ylmethanol
CID 82340244
4-ethyl-6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82339741
6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one
CID 82254891
6-amino-4-(piperidin-4-ylmethyl)-1,4-benzoxazin-3-one
CID 115209824
2,4-diethyl-6-[hydroxy(pyrrolidin-2-yl)methyl]-1,4-benzoxazin-3-one
CID 82339706
6-[hydroxy(piperidin-4-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62299129
6-(1-aminobutyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
CID 82028450
7-(1-aminoethyl)-5-ethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100049

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[hydroxy(piperidin-4-yl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-ethyl-6-[hydroxy(piperidin-4-yl)methyl]-1,4-benzoxazin-3-one (CID 82339668) is 4-ethyl-6-[hydroxy(piperidin-4-yl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-ethyl-6-[hydroxy(piperidin-4-yl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-ethyl-6-[hydroxy(piperidin-4-yl)methyl]-1,4-benzoxazin-3-one is CCN1C(=O)COc2ccc(C(O)C3CCNCC3)cc21.
What is the InChIKey of 4-ethyl-6-[hydroxy(piperidin-4-yl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is WUIRGGAZDSLSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-18-13-9-12(3-4-14(13)21-10-15(18)19)16(20)11-5-7-17-8-6-11/h3-4,9,11,16-17,20H,2,5-8,10H2,1H3.
What are the key properties of 4-ethyl-6-[hydroxy(piperidin-4-yl)methyl]-1,4-benzoxazin-3-one?
4-ethyl-6-[hydroxy(piperidin-4-yl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 290.36 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[hydroxy(piperidin-4-yl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 82339668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).