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

C21H32Cl2N2O2 — CID 45481338

IUPAC1-[2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride
SMILESCC1C(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
InChIKeyWVTXIYOLLMZPMK-UHFFFAOYSA-N
MW415.41 g/mol
LogP4.70
Rot. Bonds4

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

1-[2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride (PubChem CID 45481338) has the molecular formula C21H32Cl2N2O2 and a molecular weight of 415.41 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride
PubChem CID45481338
Molecular FormulaC21H32Cl2N2O2
Molecular Weight415.41 g/mol
Exact Mass414.18
IUPAC Name1-[2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride
SMILESCC1C(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
InChIKeyWVTXIYOLLMZPMK-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride?
The IUPAC name of 1-[2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride (CID 45481338) is 1-[2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride is CC1C(c2cccc(Cl)c2)OCC(C)(C)N1C(=O)CCN1CCCCC1.Cl.
What is the InChIKey of 1-[2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride?
The InChIKey is WVTXIYOLLMZPMK-UHFFFAOYSA-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.
What are the key properties of 1-[2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride?
1-[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-[2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-4-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 45481338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).