1-benzyl-4-[3-(2-fluoro-5-methylphenoxy)-3-(2-methoxyphenyl)propyl]piperazine

C28H33FN2O2 — CID 42867858

IUPAC1-benzyl-4-[3-(2-fluoro-5-methylphenoxy)-3-(2-methoxyphenyl)propyl]piperazine
SMILESCOc1ccccc1C(CCN1CCN(Cc2ccccc2)CC1)Oc1cc(C)ccc1F
InChIInChI=1S/C28H33FN2O2/c1-22-12-13-25(29)28(20-22)33-27(24-10-6-7-11-26(24)32-2)14-15-30-16-18-31(19-17-30)21-23-8-4-3-5-9-23/h3-13,20,27H,14-19,21H2,1-2H3
InChIKeyFOMHQOANOGIDAT-UHFFFAOYSA-N
MW448.58 g/mol
LogP5.47
Rot. Bonds9

About 1-benzyl-4-[3-(2-fluoro-5-methylphenoxy)-3-(2-methoxyphenyl)propyl]piperazine

1-benzyl-4-[3-(2-fluoro-5-methylphenoxy)-3-(2-methoxyphenyl)propyl]piperazine (PubChem CID 42867858) has the molecular formula C28H33FN2O2 and a molecular weight of 448.58 g/mol. Its IUPAC name is 1-benzyl-4-[3-(2-fluoro-5-methylphenoxy)-3-(2-methoxyphenyl)propyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[3-(2-fluoro-5-methylphenoxy)-3-(2-methoxyphenyl)propyl]piperazine
PubChem CID42867858
Molecular FormulaC28H33FN2O2
Molecular Weight448.58 g/mol
Exact Mass448.25
IUPAC Name1-benzyl-4-[3-(2-fluoro-5-methylphenoxy)-3-(2-methoxyphenyl)propyl]piperazine
SMILESCOc1ccccc1C(CCN1CCN(Cc2ccccc2)CC1)Oc1cc(C)ccc1F
InChIInChI=1S/C28H33FN2O2/c1-22-12-13-25(29)28(20-22)33-27(24-10-6-7-11-26(24)32-2)14-15-30-16-18-31(19-17-30)21-23-8-4-3-5-9-23/h3-13,20,27H,14-19,21H2,1-2H3
InChIKeyFOMHQOANOGIDAT-UHFFFAOYSA-N
XLogP5.47
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.58
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-[3-(5-chlorothiophen-2-yl)-3-(2-fluoro-5-methylphenoxy)propyl]piperazine
CID 42867903
1-benzyl-4-[3-(3-chlorophenyl)-3-(2-methoxy-4-methylphenoxy)propyl]piperazine
CID 46068930
1-benzyl-4-[3-(2-chlorophenyl)-3-(2,4-difluorophenoxy)propyl]piperazine
CID 42867725
4-[3-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)propoxy]-3-methoxybenzonitrile
CID 42867890
1-benzyl-4-[3-(2-chlorophenyl)-3-(4-fluoro-3-methylphenoxy)propyl]piperazine
CID 42869875
1-benzyl-4-[3-(2-methoxyphenoxy)-3-phenylpropyl]piperazine;hydron;dichloride
CID 50987098
1-benzyl-4-[3-(2-chloro-4-fluorophenoxy)-3-(4-chlorophenyl)propyl]piperazine
CID 42867881
1-[(3S)-3-(2-fluoro-5-methylphenoxy)-3-(4-fluorophenyl)propyl]-4-(2-methylphenyl)piperazine
CID 92998363
4-[3-(2-fluoro-5-methylphenoxy)-3-(4-methoxyphenyl)propyl]morpholine
CID 42867792
(2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one
CID 7694660
1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid
CID 2924395
1-[(3R)-3-(2-fluorophenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine
CID 93000836

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[3-(2-fluoro-5-methylphenoxy)-3-(2-methoxyphenyl)propyl]piperazine?
The IUPAC name of 1-benzyl-4-[3-(2-fluoro-5-methylphenoxy)-3-(2-methoxyphenyl)propyl]piperazine (CID 42867858) is 1-benzyl-4-[3-(2-fluoro-5-methylphenoxy)-3-(2-methoxyphenyl)propyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[3-(2-fluoro-5-methylphenoxy)-3-(2-methoxyphenyl)propyl]piperazine?
The canonical SMILES for 1-benzyl-4-[3-(2-fluoro-5-methylphenoxy)-3-(2-methoxyphenyl)propyl]piperazine is COc1ccccc1C(CCN1CCN(Cc2ccccc2)CC1)Oc1cc(C)ccc1F.
What is the InChIKey of 1-benzyl-4-[3-(2-fluoro-5-methylphenoxy)-3-(2-methoxyphenyl)propyl]piperazine?
The InChIKey is FOMHQOANOGIDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O2/c1-22-12-13-25(29)28(20-22)33-27(24-10-6-7-11-26(24)32-2)14-15-30-16-18-31(19-17-30)21-23-8-4-3-5-9-23/h3-13,20,27H,14-19,21H2,1-2H3.
What are the key properties of 1-benzyl-4-[3-(2-fluoro-5-methylphenoxy)-3-(2-methoxyphenyl)propyl]piperazine?
1-benzyl-4-[3-(2-fluoro-5-methylphenoxy)-3-(2-methoxyphenyl)propyl]piperazine has a molecular weight of 448.58 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[3-(2-fluoro-5-methylphenoxy)-3-(2-methoxyphenyl)propyl]piperazine is sourced from PubChem (CID 42867858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).