benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one

C22H28ClNO3 — CID 143755585

IUPACbenzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
SMILESCC(c1ccc(Cl)cc1)N1CCC(CC(C)(C)O)OC1=O.c1ccccc1
InChIInChI=1S/C16H22ClNO3.C6H6/c1-11(12-4-6-13(17)7-5-12)18-9-8-14(21-15(18)19)10-16(2,3)20;1-2-4-6-5-3-1/h4-7,11,14,20H,8-10H2,1-3H3;1-6H
InChIKeyOKSPVHPYMPHHJD-UHFFFAOYSA-N
MW389.92 g/mol
LogP5.46
Rot. Bonds4

About benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one

benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one (PubChem CID 143755585) has the molecular formula C22H28ClNO3 and a molecular weight of 389.92 g/mol. Its IUPAC name is benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Namebenzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
PubChem CID143755585
Molecular FormulaC22H28ClNO3
Molecular Weight389.92 g/mol
Exact Mass389.18
IUPAC Namebenzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
SMILESCC(c1ccc(Cl)cc1)N1CCC(CC(C)(C)O)OC1=O.c1ccccc1
InChIInChI=1S/C16H22ClNO3.C6H6/c1-11(12-4-6-13(17)7-5-12)18-9-8-14(21-15(18)19)10-16(2,3)20;1-2-4-6-5-3-1/h4-7,11,14,20H,8-10H2,1-3H3;1-6H
InChIKeyOKSPVHPYMPHHJD-UHFFFAOYSA-N
XLogP5.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.92
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-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

3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxypropyl)-1,3-oxazinan-2-one
CID 143755351
benzene;3-[1-[4-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
CID 143755797
3-[1-[4-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
CID 143755412
3-[1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
CID 143887165
3-[1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
CID 143887173
fluorobenzene;6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(1-hydroxy-2-methylpyridin-1-ium-4-yl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 143755356
6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[1-(3-hydroxy-2-methylpropyl)-2-oxo-4-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one
CID 143887169
benzene;6-[2-hydroxy-2-(methylsulfanylamino)propyl]-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 143930274
benzene;3-[1-(4-bromophenyl)ethyl]-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 143755290
6-[2-hydroxy-2-(methylsulfanylamino)propyl]-3-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 143930275
(5S)-5-[(3R)-3-(4-chlorophenyl)butyl]-3-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-oxazolidin-2-one;methane
CID 158004525
3-[3-[1-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanamide;fluorobenzene
CID 143755655

Frequently Asked Questions

What is the IUPAC name of benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
The IUPAC name of benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one (CID 143755585) is benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one.
What is the SMILES notation for benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
The canonical SMILES for benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one is CC(c1ccc(Cl)cc1)N1CCC(CC(C)(C)O)OC1=O.c1ccccc1.
What is the InChIKey of benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
The InChIKey is OKSPVHPYMPHHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3.C6H6/c1-11(12-4-6-13(17)7-5-12)18-9-8-14(21-15(18)19)10-16(2,3)20;1-2-4-6-5-3-1/h4-7,11,14,20H,8-10H2,1-3H3;1-6H.
What are the key properties of benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one has a molecular weight of 389.92 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 143755585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).