1-[(S)-oxan-4-yl-(4-phenoxyphenyl)methyl]piperazine

C22H28N2O2 — CID 171279715

IUPAC1-[(S)-oxan-4-yl-(4-phenoxyphenyl)methyl]piperazine
SMILESc1ccc(Oc2ccc([C@H](C3CCOCC3)N3CCNCC3)cc2)cc1
InChIInChI=1S/C22H28N2O2/c1-2-4-20(5-3-1)26-21-8-6-18(7-9-21)22(19-10-16-25-17-11-19)24-14-12-23-13-15-24/h1-9,19,22-23H,10-17H2/t22-/m1/s1
InChIKeyRJDBBGNXFVZOER-JOCHJYFZSA-N
MW352.48 g/mol
LogP3.85
Rot. Bonds5

About 1-[(S)-oxan-4-yl-(4-phenoxyphenyl)methyl]piperazine

1-[(S)-oxan-4-yl-(4-phenoxyphenyl)methyl]piperazine (PubChem CID 171279715) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[(S)-oxan-4-yl-(4-phenoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-oxan-4-yl-(4-phenoxyphenyl)methyl]piperazine
PubChem CID171279715
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name1-[(S)-oxan-4-yl-(4-phenoxyphenyl)methyl]piperazine
SMILESc1ccc(Oc2ccc([C@H](C3CCOCC3)N3CCNCC3)cc2)cc1
InChIInChI=1S/C22H28N2O2/c1-2-4-20(5-3-1)26-21-8-6-18(7-9-21)22(19-10-16-25-17-11-19)24-14-12-23-13-15-24/h1-9,19,22-23H,10-17H2/t22-/m1/s1
InChIKeyRJDBBGNXFVZOER-JOCHJYFZSA-N
XLogP3.85
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(R)-oxan-4-yl-(3-phenoxyphenyl)methyl]piperazine
CID 171286975
1-[(S)-cyclobutyl-(4-phenoxyphenyl)methyl]piperazine
CID 171279707
1-[(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methyl]piperazine
CID 171272748
1-[(S)-oxan-4-yl-(4-phenylphenyl)methyl]piperazine
CID 171279538
1-[(R)-[4-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171290879
4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile
CID 171272527
1-[(S)-[3-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171278228
1-[(S)-oxan-4-yl-(3-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171281190
1-[cyclobutyl(phenyl)methyl]piperazine
CID 82288990
1-[(S)-oxan-4-yl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171279633
1-[(R)-cyclopropyl-[4-(difluoromethoxy)phenyl]methyl]piperazine
CID 171290872
N,N-diethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]aniline
CID 171279360

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-oxan-4-yl-(4-phenoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[(S)-oxan-4-yl-(4-phenoxyphenyl)methyl]piperazine (CID 171279715) is 1-[(S)-oxan-4-yl-(4-phenoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-oxan-4-yl-(4-phenoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[(S)-oxan-4-yl-(4-phenoxyphenyl)methyl]piperazine is c1ccc(Oc2ccc([C@H](C3CCOCC3)N3CCNCC3)cc2)cc1.
What is the InChIKey of 1-[(S)-oxan-4-yl-(4-phenoxyphenyl)methyl]piperazine?
The InChIKey is RJDBBGNXFVZOER-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-2-4-20(5-3-1)26-21-8-6-18(7-9-21)22(19-10-16-25-17-11-19)24-14-12-23-13-15-24/h1-9,19,22-23H,10-17H2/t22-/m1/s1.
What are the key properties of 1-[(S)-oxan-4-yl-(4-phenoxyphenyl)methyl]piperazine?
1-[(S)-oxan-4-yl-(4-phenoxyphenyl)methyl]piperazine has a molecular weight of 352.48 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-oxan-4-yl-(4-phenoxyphenyl)methyl]piperazine is sourced from PubChem (CID 171279715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).