1-benzyl-4-[3-(3-chlorophenyl)-3-(2-methoxy-4-methylphenoxy)propyl]piperazine

C28H33ClN2O2 — CID 46068930

IUPAC1-benzyl-4-[3-(3-chlorophenyl)-3-(2-methoxy-4-methylphenoxy)propyl]piperazine
SMILESCOc1cc(C)ccc1OC(CCN1CCN(Cc2ccccc2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C28H33ClN2O2/c1-22-11-12-27(28(19-22)32-2)33-26(24-9-6-10-25(29)20-24)13-14-30-15-17-31(18-16-30)21-23-7-4-3-5-8-23/h3-12,19-20,26H,13-18,21H2,1-2H3
InChIKeyNPNVMSYXTIJNRZ-UHFFFAOYSA-N
MW465.04 g/mol
LogP5.99
Rot. Bonds9

About 1-benzyl-4-[3-(3-chlorophenyl)-3-(2-methoxy-4-methylphenoxy)propyl]piperazine

1-benzyl-4-[3-(3-chlorophenyl)-3-(2-methoxy-4-methylphenoxy)propyl]piperazine (PubChem CID 46068930) has the molecular formula C28H33ClN2O2 and a molecular weight of 465.04 g/mol. Its IUPAC name is 1-benzyl-4-[3-(3-chlorophenyl)-3-(2-methoxy-4-methylphenoxy)propyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[3-(3-chlorophenyl)-3-(2-methoxy-4-methylphenoxy)propyl]piperazine
PubChem CID46068930
Molecular FormulaC28H33ClN2O2
Molecular Weight465.04 g/mol
Exact Mass464.22
IUPAC Name1-benzyl-4-[3-(3-chlorophenyl)-3-(2-methoxy-4-methylphenoxy)propyl]piperazine
SMILESCOc1cc(C)ccc1OC(CCN1CCN(Cc2ccccc2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C28H33ClN2O2/c1-22-11-12-27(28(19-22)32-2)33-26(24-9-6-10-25(29)20-24)13-14-30-15-17-31(18-16-30)21-23-7-4-3-5-8-23/h3-12,19-20,26H,13-18,21H2,1-2H3
InChIKeyNPNVMSYXTIJNRZ-UHFFFAOYSA-N
XLogP5.99
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.04
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-[(3R)-3-(3-chlorophenyl)-3-(4-methoxyphenoxy)propyl]piperazine
CID 92998656
1-benzyl-4-[3-(2-methoxyphenoxy)-3-phenylpropyl]piperazine;hydron;dichloride
CID 50987098
1-benzyl-4-[3-(2-fluoro-5-methylphenoxy)-3-(2-methoxyphenyl)propyl]piperazine
CID 42867858
1-benzyl-4-[3-(5-chlorothiophen-2-yl)-3-(2-fluoro-5-methylphenoxy)propyl]piperazine
CID 42867903
(2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one
CID 7694660
1-[3-(3-chlorophenyl)-3-(2-propan-2-ylphenoxy)propyl]-4-methylpiperazine
CID 42867979
1-benzyl-4-[3-(2-chloro-4-fluorophenoxy)-3-(4-chlorophenyl)propyl]piperazine
CID 42867881
4-[3-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)propoxy]-3-methoxybenzonitrile
CID 42867890
1-[3-(3-chlorophenoxy)-3-phenylpropyl]piperidine
CID 71384087
1-methyl-4-[(3S)-3-phenyl-3-(2-phenylmethoxyphenoxy)propyl]piperazine
CID 1049225
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 76956506
[4-[2-amino-1-(3-chlorophenyl)ethoxy]-3-methoxyphenyl]methanol
CID 107742711

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[3-(3-chlorophenyl)-3-(2-methoxy-4-methylphenoxy)propyl]piperazine?
The IUPAC name of 1-benzyl-4-[3-(3-chlorophenyl)-3-(2-methoxy-4-methylphenoxy)propyl]piperazine (CID 46068930) is 1-benzyl-4-[3-(3-chlorophenyl)-3-(2-methoxy-4-methylphenoxy)propyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[3-(3-chlorophenyl)-3-(2-methoxy-4-methylphenoxy)propyl]piperazine?
The canonical SMILES for 1-benzyl-4-[3-(3-chlorophenyl)-3-(2-methoxy-4-methylphenoxy)propyl]piperazine is COc1cc(C)ccc1OC(CCN1CCN(Cc2ccccc2)CC1)c1cccc(Cl)c1.
What is the InChIKey of 1-benzyl-4-[3-(3-chlorophenyl)-3-(2-methoxy-4-methylphenoxy)propyl]piperazine?
The InChIKey is NPNVMSYXTIJNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O2/c1-22-11-12-27(28(19-22)32-2)33-26(24-9-6-10-25(29)20-24)13-14-30-15-17-31(18-16-30)21-23-7-4-3-5-8-23/h3-12,19-20,26H,13-18,21H2,1-2H3.
What are the key properties of 1-benzyl-4-[3-(3-chlorophenyl)-3-(2-methoxy-4-methylphenoxy)propyl]piperazine?
1-benzyl-4-[3-(3-chlorophenyl)-3-(2-methoxy-4-methylphenoxy)propyl]piperazine has a molecular weight of 465.04 g/mol, XLogP of 5.99, 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-(3-chlorophenyl)-3-(2-methoxy-4-methylphenoxy)propyl]piperazine is sourced from PubChem (CID 46068930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).