1-[(S)-(3,5-dimethyl-4-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine

C25H34N2O2 — CID 171283016

IUPAC1-[(S)-(3,5-dimethyl-4-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine
SMILESCc1cc([C@H](C2CCOCC2)N2CCNCC2)cc(C)c1OCc1ccccc1
InChIInChI=1S/C25H34N2O2/c1-19-16-23(17-20(2)25(19)29-18-21-6-4-3-5-7-21)24(22-8-14-28-15-9-22)27-12-10-26-11-13-27/h3-7,16-17,22,24,26H,8-15,18H2,1-2H3/t24-/m0/s1
InChIKeyCXKDHDNPXLXVJF-DEOSSOPVSA-N
MW394.56 g/mol
LogP4.26
Rot. Bonds6

About 1-[(S)-(3,5-dimethyl-4-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine

1-[(S)-(3,5-dimethyl-4-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine (PubChem CID 171283016) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[(S)-(3,5-dimethyl-4-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(3,5-dimethyl-4-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine
PubChem CID171283016
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name1-[(S)-(3,5-dimethyl-4-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine
SMILESCc1cc([C@H](C2CCOCC2)N2CCNCC2)cc(C)c1OCc1ccccc1
InChIInChI=1S/C25H34N2O2/c1-19-16-23(17-20(2)25(19)29-18-21-6-4-3-5-7-21)24(22-8-14-28-15-9-22)27-12-10-26-11-13-27/h3-7,16-17,22,24,26H,8-15,18H2,1-2H3/t24-/m0/s1
InChIKeyCXKDHDNPXLXVJF-DEOSSOPVSA-N
XLogP4.26
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-cyclohexyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]piperazine
CID 171283012
1-[(S)-oxan-4-yl-(3-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171281190
1-[(R)-(4-methoxy-3-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171294768
1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171295622
1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171282997
1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)butyl]piperazine
CID 171283020
1-[(S)-cyclopropyl-(3-phenylmethoxyphenyl)methyl]piperazine
CID 171281179
1-[(R)-(3,5-dimethylphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171288161
1-[(S)-oxan-4-yl-(4-phenylphenyl)methyl]piperazine
CID 171279538
1-[(S)-oxan-4-yl-(4-phenoxyphenyl)methyl]piperazine
CID 171279715
1-[(R)-oxan-4-yl-(3-phenoxyphenyl)methyl]piperazine
CID 171286975
3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272818

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3,5-dimethyl-4-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine?
The IUPAC name of 1-[(S)-(3,5-dimethyl-4-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine (CID 171283016) is 1-[(S)-(3,5-dimethyl-4-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-(3,5-dimethyl-4-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine?
The canonical SMILES for 1-[(S)-(3,5-dimethyl-4-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine is Cc1cc([C@H](C2CCOCC2)N2CCNCC2)cc(C)c1OCc1ccccc1.
What is the InChIKey of 1-[(S)-(3,5-dimethyl-4-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine?
The InChIKey is CXKDHDNPXLXVJF-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-19-16-23(17-20(2)25(19)29-18-21-6-4-3-5-7-21)24(22-8-14-28-15-9-22)27-12-10-26-11-13-27/h3-7,16-17,22,24,26H,8-15,18H2,1-2H3/t24-/m0/s1.
What are the key properties of 1-[(S)-(3,5-dimethyl-4-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine?
1-[(S)-(3,5-dimethyl-4-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine has a molecular weight of 394.56 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3,5-dimethyl-4-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine is sourced from PubChem (CID 171283016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).