1-[(R)-(4-methoxy-3-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride

C24H34Cl2N2O3 — CID 171294768

IUPAC1-[(R)-(4-methoxy-3-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCOc1ccc([C@@H](C2CCOCC2)N2CCNCC2)cc1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C24H32N2O3.2ClH/c1-27-22-8-7-21(17-23(22)29-18-19-5-3-2-4-6-19)24(20-9-15-28-16-10-20)26-13-11-25-12-14-26;;/h2-8,17,20,24-25H,9-16,18H2,1H3;2*1H/t24-;;/m1../s1
InChIKeyXFKSLWGGIVDXKD-PPLJNSMQSA-N
MW469.45 g/mol
LogP4.49
Rot. Bonds7

About 1-[(R)-(4-methoxy-3-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride

1-[(R)-(4-methoxy-3-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (PubChem CID 171294768) has the molecular formula C24H34Cl2N2O3 and a molecular weight of 469.45 g/mol. Its IUPAC name is 1-[(R)-(4-methoxy-3-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-(4-methoxy-3-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
PubChem CID171294768
Molecular FormulaC24H34Cl2N2O3
Molecular Weight469.45 g/mol
Exact Mass468.19
IUPAC Name1-[(R)-(4-methoxy-3-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCOc1ccc([C@@H](C2CCOCC2)N2CCNCC2)cc1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C24H32N2O3.2ClH/c1-27-22-8-7-21(17-23(22)29-18-19-5-3-2-4-6-19)24(20-9-15-28-16-10-20)26-13-11-25-12-14-26;;/h2-8,17,20,24-25H,9-16,18H2,1H3;2*1H/t24-;;/m1../s1
InChIKeyXFKSLWGGIVDXKD-PPLJNSMQSA-N
XLogP4.49
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(S)-cyclopentyl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171280609
1-[(S)-oxan-4-yl-(3-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171281190
1-[(R)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methyl]piperazine
CID 171294229
1-[(S)-(3,5-dimethyl-4-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine
CID 171283016
1-[(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methyl]piperazine
CID 171272748
1-[(S)-cyclobutyl-(3-ethoxy-4-methoxyphenyl)methyl]piperazine;dihydrochloride
CID 171280900
1-[(1R)-1-(4-methoxy-3-phenylmethoxyphenyl)-2-methylbutyl]piperazine
CID 171304822
(2S)-2-(4-methoxy-3-phenylmethoxyphenyl)-2-piperazin-1-ylethanol
CID 171183197
1-[(1R)-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171295691
1-[(1S)-1-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl]piperazine
CID 171282129
1-[(S)-cyclohexyl-(3,4-dimethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171273430
1-[(1R)-4,4,4-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)butyl]piperazine;hydrochloride
CID 171172530

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(4-methoxy-3-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-(4-methoxy-3-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (CID 171294768) is 1-[(R)-(4-methoxy-3-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-(4-methoxy-3-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-(4-methoxy-3-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is COc1ccc([C@@H](C2CCOCC2)N2CCNCC2)cc1OCc1ccccc1.Cl.Cl.
What is the InChIKey of 1-[(R)-(4-methoxy-3-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The InChIKey is XFKSLWGGIVDXKD-PPLJNSMQSA-N. The full InChI is InChI=1S/C24H32N2O3.2ClH/c1-27-22-8-7-21(17-23(22)29-18-19-5-3-2-4-6-19)24(20-9-15-28-16-10-20)26-13-11-25-12-14-26;;/h2-8,17,20,24-25H,9-16,18H2,1H3;2*1H/t24-;;/m1../s1.
What are the key properties of 1-[(R)-(4-methoxy-3-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
1-[(R)-(4-methoxy-3-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride has a molecular weight of 469.45 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(4-methoxy-3-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171294768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).