4-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-benzoxazin-3-one

C21H24N2O2 — CID 24803652

IUPAC4-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H24N2O2/c24-21-16-25-20-9-5-4-8-19(20)23(21)15-14-22-12-10-18(11-13-22)17-6-2-1-3-7-17/h1-9,18H,10-16H2
InChIKeySSABCGZQEKUUEH-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.29
Rot. Bonds4

About 4-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-benzoxazin-3-one

4-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-benzoxazin-3-one (PubChem CID 24803652) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-benzoxazin-3-one
PubChem CID24803652
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name4-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H24N2O2/c24-21-16-25-20-9-5-4-8-19(20)23(21)15-14-22-12-10-18(11-13-22)17-6-2-1-3-7-17/h1-9,18H,10-16H2
InChIKeySSABCGZQEKUUEH-UHFFFAOYSA-N
XLogP3.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(4-aminopiperidin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 46930439
methyl 2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoate
CID 24803495
2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)benzamide
CID 59662206
6-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]hexylcarbamic acid
CID 142698764
3-[2-[(4R)-4-phenylazepan-1-yl]ethyl]imidazolidine-2,4-dione
CID 95176586
N-[2-(3,5-difluorophenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 24802834
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
N-[1-(4-chlorophenyl)propan-2-yl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 24802665
4-(2-piperidin-2-ylethyl)-1,4-benzoxazin-3-one
CID 61348095
N-[2-(4-methoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 24802667
4-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one
CID 12992366
4-[3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 62705176

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-benzoxazin-3-one (CID 24803652) is 4-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1CCN1CCC(c2ccccc2)CC1.
What is the InChIKey of 4-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-benzoxazin-3-one?
The InChIKey is SSABCGZQEKUUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c24-21-16-25-20-9-5-4-8-19(20)23(21)15-14-22-12-10-18(11-13-22)17-6-2-1-3-7-17/h1-9,18H,10-16H2.
What are the key properties of 4-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-benzoxazin-3-one?
4-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-benzoxazin-3-one has a molecular weight of 336.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 24803652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).