Vanoxerine

C28H32F2N2O — CID 3455

IUPAC1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine
SMILESC1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
InChIInChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
InChIKeyNAUWTFJOPJWYOT-UHFFFAOYSA-N
MW450.60 g/mol
LogP5.60
Rot. Bonds10

About Vanoxerine

Vanoxerine (PubChem CID 3455) has the molecular formula C28H32F2N2O and a molecular weight of 450.60 g/mol. Its IUPAC name is 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine.

Molecular Properties

Compound NameVanoxerine
PubChem CID3455
Molecular FormulaC28H32F2N2O
Molecular Weight450.60 g/mol
Exact Mass450.25
IUPAC Name1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine
SMILESC1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
InChIInChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
InChIKeyNAUWTFJOPJWYOT-UHFFFAOYSA-N
XLogP5.60
TPSA15.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity498

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Diphenylpyraline
CID 3103
1-(2-(Diphenylmethoxy)ethyl)-4-(3-phenylpropyl)piperazine
CID 3456
1-(2-(Diphenylmethoxy)ethyl)-4-(3-phenyl-2-propenyl)piperazine
CID 5788723
1-(4-(2-(Bis(4-fluorophenyl)methoxy)ethyl)piperazinyl)-3-phenylpropan-2-ol
CID 20443037
1-(2-(Bis(4-fluorophenyl)methoxy)ethyl)-4-(3-phenyl-2-propenyl)piperazine
CID 5974189
1-[2-(Diphenylmethoxy)ethyl]piperazine
CID 648525
3-(4-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-piperazin-1-yl)-1-phenyl-propan-1-ol
CID 401916
4-[3-(4-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-piperazin-1-yl)-propyl]-phenol
CID 10504397
(2S)-1-(4-{2-[bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-3-phenylpropan-2-ol
CID 10479666
3-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-1-phenylpropan-1-one
CID 12017337
4-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-2-phenylbutan-2-ol
CID 20443021
1-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-3-phenylpropan-2-one
CID 20443023

Frequently Asked Questions

What is the IUPAC name of Vanoxerine?
The IUPAC name of Vanoxerine (CID 3455) is 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine.
What is the SMILES notation for Vanoxerine?
The canonical SMILES for Vanoxerine is C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F.
What is the InChIKey of Vanoxerine?
The InChIKey is NAUWTFJOPJWYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2.
What are the key properties of Vanoxerine?
Vanoxerine has a molecular weight of 450.60 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Vanoxerine is sourced from PubChem (CID 3455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).