1-[(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methyl]piperazine

C28H32N2O3 — CID 171272748

IUPAC1-[(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methyl]piperazine
SMILESc1ccc(Oc2ccc([C@H](C3CCOCC3)N3CCNCC3)cc2Oc2ccccc2)cc1
InChIInChI=1S/C28H32N2O3/c1-3-7-24(8-4-1)32-26-12-11-23(21-27(26)33-25-9-5-2-6-10-25)28(22-13-19-31-20-14-22)30-17-15-29-16-18-30/h1-12,21-22,28-29H,13-20H2/t28-/m0/s1
InChIKeyAUPHKTGCFNRYLC-NDEPHWFRSA-N
MW444.58 g/mol
LogP5.64
Rot. Bonds7

About 1-[(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methyl]piperazine

1-[(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methyl]piperazine (PubChem CID 171272748) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methyl]piperazine
PubChem CID171272748
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name1-[(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methyl]piperazine
SMILESc1ccc(Oc2ccc([C@H](C3CCOCC3)N3CCNCC3)cc2Oc2ccccc2)cc1
InChIInChI=1S/C28H32N2O3/c1-3-7-24(8-4-1)32-26-12-11-23(21-27(26)33-25-9-5-2-6-10-25)28(22-13-19-31-20-14-22)30-17-15-29-16-18-30/h1-12,21-22,28-29H,13-20H2/t28-/m0/s1
InChIKeyAUPHKTGCFNRYLC-NDEPHWFRSA-N
XLogP5.64
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methyl]piperazine with MolForge

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

Launch Full Analysis

Related Compounds

1-[(S)-oxan-4-yl-(4-phenoxyphenyl)methyl]piperazine
CID 171279715
1-[(R)-oxan-4-yl-(3-phenoxyphenyl)methyl]piperazine
CID 171286975
1-[(S)-oxan-4-yl-(4-phenylphenyl)methyl]piperazine
CID 171279538
1-[(R)-(4-methoxy-3-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171294768
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-[(R)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methyl]piperazine
CID 171294229
1-[(S)-cyclobutyl-(4-phenoxyphenyl)methyl]piperazine
CID 171279707
(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methanamine
CID 171238967
1-[(S)-oxan-4-yl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171279633
3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272818
1-[(R)-[4-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171290879

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methyl]piperazine?
The IUPAC name of 1-[(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methyl]piperazine (CID 171272748) is 1-[(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methyl]piperazine?
The canonical SMILES for 1-[(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methyl]piperazine is c1ccc(Oc2ccc([C@H](C3CCOCC3)N3CCNCC3)cc2Oc2ccccc2)cc1.
What is the InChIKey of 1-[(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methyl]piperazine?
The InChIKey is AUPHKTGCFNRYLC-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-3-7-24(8-4-1)32-26-12-11-23(21-27(26)33-25-9-5-2-6-10-25)28(22-13-19-31-20-14-22)30-17-15-29-16-18-30/h1-12,21-22,28-29H,13-20H2/t28-/m0/s1.
What are the key properties of 1-[(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methyl]piperazine?
1-[(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methyl]piperazine has a molecular weight of 444.58 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methyl]piperazine is sourced from PubChem (CID 171272748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).