1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride

C17H31ClN2O2 — CID 119733999

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCOC2CCCCC21)C1CCNCC1.Cl
InChIInChI=1S/C17H30N2O2.ClH/c1-13(14-6-8-18-9-7-14)12-17(20)19-10-11-21-16-5-3-2-4-15(16)19;/h13-16,18H,2-12H2,1H3;1H
InChIKeyCGLHDPGVAOUWTM-UHFFFAOYSA-N
MW330.90 g/mol
LogP2.60
Rot. Bonds3

About 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride (PubChem CID 119733999) has the molecular formula C17H31ClN2O2 and a molecular weight of 330.90 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
PubChem CID119733999
Molecular FormulaC17H31ClN2O2
Molecular Weight330.90 g/mol
Exact Mass330.21
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCOC2CCCCC21)C1CCNCC1.Cl
InChIInChI=1S/C17H30N2O2.ClH/c1-13(14-6-8-18-9-7-14)12-17(20)19-10-11-21-16-5-3-2-4-15(16)19;/h13-16,18H,2-12H2,1H3;1H
InChIKeyCGLHDPGVAOUWTM-UHFFFAOYSA-N
XLogP2.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.90
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride with MolForge

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Related Compounds

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119807411
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-piperidin-4-yloxyethanone
CID 63876565
3-piperidin-4-yl-1-pyrrolidin-1-ylbutan-1-one;hydrochloride
CID 119669978
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-amino-3-methylbutan-1-one
CID 81086873
1-(2,3-dimethylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119764071
1-(2-methylmorpholin-4-yl)-3-piperidin-4-ylbutan-1-one
CID 119698730
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-chloroethanone
CID 51889854
methyl (2S)-2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]sulfanylpropanoate
CID 100909929
N-cyclohexyl-4-(3-piperidin-4-ylbutanoyl)piperazine-1-carboxamide;hydrochloride
CID 119727435
3-piperidin-4-yl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one
CID 119876029
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyrrolidin-2-ylethanone
CID 61365248
1-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119815515

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)-3-piperidin-4-ylbutan-1-one;hydrochloride?
The IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride (CID 119733999) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride is CC(CC(=O)N1CCOC2CCCCC21)C1CCNCC1.Cl.
What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride?
The InChIKey is CGLHDPGVAOUWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2.ClH/c1-13(14-6-8-18-9-7-14)12-17(20)19-10-11-21-16-5-3-2-4-15(16)19;/h13-16,18H,2-12H2,1H3;1H.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride has a molecular weight of 330.90 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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)-3-piperidin-4-ylbutan-1-one;hydrochloride is sourced from PubChem (CID 119733999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).