1-[(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride

C21H32Cl2N2O2 — CID 44531802

IUPAC1-[(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride
SMILESC[C@H]1[C@H](c2cccc(Cl)c2)OCC(C)(C)N1C(=O)CCN1CCCCC1.Cl
InChIInChI=1S/C21H31ClN2O2.ClH/c1-16-20(17-8-7-9-18(22)14-17)26-15-21(2,3)24(16)19(25)10-13-23-11-5-4-6-12-23;/h7-9,14,16,20H,4-6,10-13,15H2,1-3H3;1H/t16-,20+;/m0./s1
InChIKeyWVTXIYOLLMZPMK-VASSOYJASA-N
MW415.41 g/mol
LogP4.70
Rot. Bonds4

About 1-[(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride

1-[(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride (PubChem CID 44531802) has the molecular formula C21H32Cl2N2O2 and a molecular weight of 415.41 g/mol. Its IUPAC name is 1-[(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride
PubChem CID44531802
Molecular FormulaC21H32Cl2N2O2
Molecular Weight415.41 g/mol
Exact Mass414.18
IUPAC Name1-[(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride
SMILESC[C@H]1[C@H](c2cccc(Cl)c2)OCC(C)(C)N1C(=O)CCN1CCCCC1.Cl
InChIInChI=1S/C21H31ClN2O2.ClH/c1-16-20(17-8-7-9-18(22)14-17)26-15-21(2,3)24(16)19(25)10-13-23-11-5-4-6-12-23;/h7-9,14,16,20H,4-6,10-13,15H2,1-3H3;1H/t16-,20+;/m0./s1
InChIKeyWVTXIYOLLMZPMK-VASSOYJASA-N
XLogP4.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Morpholinecarboxylic acid, 2-(2-(4-chlorophenyl)-4-morpholinyl)ethyl ester, monohydrochloride
CID 3075560
1-Piperidinecarboxylic acid, 2-(2-(4-chlorophenyl)-4-morpholinyl)ethyl ester, monohydrochloride
CID 3075562
1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-N,N-dimethylpiperidine-3-carboxamide;hydrochloride
CID 45265067
3-{[2-(3,4-dichlorophenyl)morpholin-4-yl]carbonyl}-1,6-dimethylpyridin-2(1H)-one
CID 56746167
1-[2-(3-Chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride
CID 45481338
1-[(3S)-3-[(3-chlorophenyl)methoxy]piperidin-1-yl]-3-phenylpropan-1-one
CID 93223388
1-[(3S)-3-[(2-chlorophenyl)methoxy]piperidin-1-yl]propan-1-one
CID 93223488
(2R)-2-(4-chlorophenyl)-4-[(1-propan-2-ylpiperidin-4-yl)methyl]morpholine
CID 95468961
3-[(2R)-2-(4-chlorophenyl)morpholin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 95556719
(2R)-2-(4-chlorophenyl)-4-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]morpholine
CID 95564081
cyclobutyl-[(2R)-2-(3,5-dichlorophenyl)morpholin-4-yl]methanone
CID 97043031
6-[2-(3-Chlorophenyl)-5-methylmorpholine-4-carbonyl]-2-methylpyridazin-3-one
CID 121520098

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride?
The IUPAC name of 1-[(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride (CID 44531802) is 1-[(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride is C[C@H]1[C@H](c2cccc(Cl)c2)OCC(C)(C)N1C(=O)CCN1CCCCC1.Cl.
What is the InChIKey of 1-[(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride?
The InChIKey is WVTXIYOLLMZPMK-VASSOYJASA-N. The full InChI is InChI=1S/C21H31ClN2O2.ClH/c1-16-20(17-8-7-9-18(22)14-17)26-15-21(2,3)24(16)19(25)10-13-23-11-5-4-6-12-23;/h7-9,14,16,20H,4-6,10-13,15H2,1-3H3;1H/t16-,20+;/m0./s1.
What are the key properties of 1-[(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride?
1-[(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride has a molecular weight of 415.41 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 44531802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).