[2-(4-bromophenyl)-3-methylmorpholin-4-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

C18H26BrClN2O2 — CID 120640329

IUPAC[2-(4-bromophenyl)-3-methylmorpholin-4-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
SMILESCC1C(c2ccc(Br)cc2)OCCN1C(=O)[C@H]1CCN[C@@H](C)C1.Cl
InChIInChI=1S/C18H25BrN2O2.ClH/c1-12-11-15(7-8-20-12)18(22)21-9-10-23-17(13(21)2)14-3-5-16(19)6-4-14;/h3-6,12-13,15,17,20H,7-11H2,1-2H3;1H/t12-,13?,15-,17?;/m0./s1
InChIKeyUPNRFLGCIZQJOR-SBYSLNKRSA-N
MW417.78 g/mol
LogP3.55
Rot. Bonds2

About [2-(4-bromophenyl)-3-methylmorpholin-4-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

[2-(4-bromophenyl)-3-methylmorpholin-4-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (PubChem CID 120640329) has the molecular formula C18H26BrClN2O2 and a molecular weight of 417.78 g/mol. Its IUPAC name is [2-(4-bromophenyl)-3-methylmorpholin-4-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(4-bromophenyl)-3-methylmorpholin-4-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
PubChem CID120640329
Molecular FormulaC18H26BrClN2O2
Molecular Weight417.78 g/mol
Exact Mass416.09
IUPAC Name[2-(4-bromophenyl)-3-methylmorpholin-4-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
SMILESCC1C(c2ccc(Br)cc2)OCCN1C(=O)[C@H]1CCN[C@@H](C)C1.Cl
InChIInChI=1S/C18H25BrN2O2.ClH/c1-12-11-15(7-8-20-12)18(22)21-9-10-23-17(13(21)2)14-3-5-16(19)6-4-14;/h3-6,12-13,15,17,20H,7-11H2,1-2H3;1H/t12-,13?,15-,17?;/m0./s1
InChIKeyUPNRFLGCIZQJOR-SBYSLNKRSA-N
XLogP3.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.78
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(4-bromophenyl)-3-methylmorpholin-4-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-3-methylmorpholin-4-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The IUPAC name of [2-(4-bromophenyl)-3-methylmorpholin-4-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (CID 120640329) is [2-(4-bromophenyl)-3-methylmorpholin-4-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(4-bromophenyl)-3-methylmorpholin-4-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The canonical SMILES for [2-(4-bromophenyl)-3-methylmorpholin-4-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is CC1C(c2ccc(Br)cc2)OCCN1C(=O)[C@H]1CCN[C@@H](C)C1.Cl.
What is the InChIKey of [2-(4-bromophenyl)-3-methylmorpholin-4-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The InChIKey is UPNRFLGCIZQJOR-SBYSLNKRSA-N. The full InChI is InChI=1S/C18H25BrN2O2.ClH/c1-12-11-15(7-8-20-12)18(22)21-9-10-23-17(13(21)2)14-3-5-16(19)6-4-14;/h3-6,12-13,15,17,20H,7-11H2,1-2H3;1H/t12-,13?,15-,17?;/m0./s1.
What are the key properties of [2-(4-bromophenyl)-3-methylmorpholin-4-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
[2-(4-bromophenyl)-3-methylmorpholin-4-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride has a molecular weight of 417.78 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-3-methylmorpholin-4-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120640329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).