(2R,6S)-4-[2-[(3R)-3-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-2,6-dimethylmorpholine;trihydrochloride

C19H33Cl4N3O — CID 69416556

IUPAC(2R,6S)-4-[2-[(3R)-3-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-2,6-dimethylmorpholine;trihydrochloride
SMILESC[C@@H]1CN(CCN2CCN[C@H](Cc3ccc(Cl)cc3)C2)C[C@H](C)O1.Cl.Cl.Cl
InChIInChI=1S/C19H30ClN3O.3ClH/c1-15-12-23(13-16(2)24-15)10-9-22-8-7-21-19(14-22)11-17-3-5-18(20)6-4-17;;;/h3-6,15-16,19,21H,7-14H2,1-2H3;3*1H/t15-,16+,19-;;;/m1.../s1
InChIKeyYGYQJIZAVGEZAU-AMHPYMOHSA-N
MW461.31 g/mol
LogP3.53
Rot. Bonds5

About (2R,6S)-4-[2-[(3R)-3-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-2,6-dimethylmorpholine;trihydrochloride

(2R,6S)-4-[2-[(3R)-3-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-2,6-dimethylmorpholine;trihydrochloride (PubChem CID 69416556) has the molecular formula C19H33Cl4N3O and a molecular weight of 461.31 g/mol. Its IUPAC name is (2R,6S)-4-[2-[(3R)-3-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-2,6-dimethylmorpholine;trihydrochloride.

Molecular Properties

Compound Name(2R,6S)-4-[2-[(3R)-3-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-2,6-dimethylmorpholine;trihydrochloride
PubChem CID69416556
Molecular FormulaC19H33Cl4N3O
Molecular Weight461.31 g/mol
Exact Mass459.14
IUPAC Name(2R,6S)-4-[2-[(3R)-3-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-2,6-dimethylmorpholine;trihydrochloride
SMILESC[C@@H]1CN(CCN2CCN[C@H](Cc3ccc(Cl)cc3)C2)C[C@H](C)O1.Cl.Cl.Cl
InChIInChI=1S/C19H30ClN3O.3ClH/c1-15-12-23(13-16(2)24-15)10-9-22-8-7-21-19(14-22)11-17-3-5-18(20)6-4-17;;;/h3-6,15-16,19,21H,7-14H2,1-2H3;3*1H/t15-,16+,19-;;;/m1.../s1
InChIKeyYGYQJIZAVGEZAU-AMHPYMOHSA-N
XLogP3.53
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[2-[(3R)-3-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-2,6-dimethylmorpholine;trihydrochloride?
The IUPAC name of (2R,6S)-4-[2-[(3R)-3-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-2,6-dimethylmorpholine;trihydrochloride (CID 69416556) is (2R,6S)-4-[2-[(3R)-3-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-2,6-dimethylmorpholine;trihydrochloride.
What is the SMILES notation for (2R,6S)-4-[2-[(3R)-3-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-2,6-dimethylmorpholine;trihydrochloride?
The canonical SMILES for (2R,6S)-4-[2-[(3R)-3-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-2,6-dimethylmorpholine;trihydrochloride is C[C@@H]1CN(CCN2CCN[C@H](Cc3ccc(Cl)cc3)C2)C[C@H](C)O1.Cl.Cl.Cl.
What is the InChIKey of (2R,6S)-4-[2-[(3R)-3-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-2,6-dimethylmorpholine;trihydrochloride?
The InChIKey is YGYQJIZAVGEZAU-AMHPYMOHSA-N. The full InChI is InChI=1S/C19H30ClN3O.3ClH/c1-15-12-23(13-16(2)24-15)10-9-22-8-7-21-19(14-22)11-17-3-5-18(20)6-4-17;;;/h3-6,15-16,19,21H,7-14H2,1-2H3;3*1H/t15-,16+,19-;;;/m1.../s1.
What are the key properties of (2R,6S)-4-[2-[(3R)-3-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-2,6-dimethylmorpholine;trihydrochloride?
(2R,6S)-4-[2-[(3R)-3-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-2,6-dimethylmorpholine;trihydrochloride has a molecular weight of 461.31 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[2-[(3R)-3-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-2,6-dimethylmorpholine;trihydrochloride is sourced from PubChem (CID 69416556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).