1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[2,2-dimethylpropyl(3-hydroxypropyl)amino]ethanone

C18H34N2O3 — CID 111107280

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[2,2-dimethylpropyl(3-hydroxypropyl)amino]ethanone
SMILESCC(C)(C)CN(CCCO)CC(=O)N1CCOC2CCCCC21
InChIInChI=1S/C18H34N2O3/c1-18(2,3)14-19(9-6-11-21)13-17(22)20-10-12-23-16-8-5-4-7-15(16)20/h15-16,21H,4-14H2,1-3H3
InChIKeyOCHZTPPMRYDXIZ-UHFFFAOYSA-N
MW326.48 g/mol
LogP1.89
Rot. Bonds6

About 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[2,2-dimethylpropyl(3-hydroxypropyl)amino]ethanone

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[2,2-dimethylpropyl(3-hydroxypropyl)amino]ethanone (PubChem CID 111107280) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[2,2-dimethylpropyl(3-hydroxypropyl)amino]ethanone.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[2,2-dimethylpropyl(3-hydroxypropyl)amino]ethanone
PubChem CID111107280
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[2,2-dimethylpropyl(3-hydroxypropyl)amino]ethanone
SMILESCC(C)(C)CN(CCCO)CC(=O)N1CCOC2CCCCC21
InChIInChI=1S/C18H34N2O3/c1-18(2,3)14-19(9-6-11-21)13-17(22)20-10-12-23-16-8-5-4-7-15(16)20/h15-16,21H,4-14H2,1-3H3
InChIKeyOCHZTPPMRYDXIZ-UHFFFAOYSA-N
XLogP1.89
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[2,2-dimethylpropyl(3-hydroxypropyl)amino]ethanone with MolForge

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Related Compounds

2-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-methylamino]propanoic acid
CID 119913781
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-chloroethanone
CID 51889854
N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 71684011
2-[[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-benzylamino]acetonitrile
CID 100909807
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(aminomethyl)-4,4-dimethylpentan-1-one
CID 107471597
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-aminoethoxy)ethanone
CID 79473416
1-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-cyclohexylurea
CID 94825981
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(methylamino)butan-1-one;hydrochloride
CID 119742310
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(1-aminocyclohexyl)ethanone
CID 64677938
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002624
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclopropyl)methanone
CID 52985742
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone
CID 56802847

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[2,2-dimethylpropyl(3-hydroxypropyl)amino]ethanone?
The IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[2,2-dimethylpropyl(3-hydroxypropyl)amino]ethanone (CID 111107280) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[2,2-dimethylpropyl(3-hydroxypropyl)amino]ethanone.
What is the SMILES notation for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[2,2-dimethylpropyl(3-hydroxypropyl)amino]ethanone?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[2,2-dimethylpropyl(3-hydroxypropyl)amino]ethanone is CC(C)(C)CN(CCCO)CC(=O)N1CCOC2CCCCC21.
What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[2,2-dimethylpropyl(3-hydroxypropyl)amino]ethanone?
The InChIKey is OCHZTPPMRYDXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-18(2,3)14-19(9-6-11-21)13-17(22)20-10-12-23-16-8-5-4-7-15(16)20/h15-16,21H,4-14H2,1-3H3.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[2,2-dimethylpropyl(3-hydroxypropyl)amino]ethanone?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[2,2-dimethylpropyl(3-hydroxypropyl)amino]ethanone has a molecular weight of 326.48 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[2,2-dimethylpropyl(3-hydroxypropyl)amino]ethanone is sourced from PubChem (CID 111107280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).