1-benzyl-4-[(3R)-3-(3-chlorophenyl)-3-(4-methoxyphenoxy)propyl]piperazine

C27H31ClN2O2 — CID 92998656

IUPAC1-benzyl-4-[(3R)-3-(3-chlorophenyl)-3-(4-methoxyphenoxy)propyl]piperazine
SMILESCOc1ccc(O[C@H](CCN2CCN(Cc3ccccc3)CC2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H31ClN2O2/c1-31-25-10-12-26(13-11-25)32-27(23-8-5-9-24(28)20-23)14-15-29-16-18-30(19-17-29)21-22-6-3-2-4-7-22/h2-13,20,27H,14-19,21H2,1H3/t27-/m1/s1
InChIKeyGYKQLXVWLRORFW-HHHXNRCGSA-N
MW451.01 g/mol
LogP5.68
Rot. Bonds9

About 1-benzyl-4-[(3R)-3-(3-chlorophenyl)-3-(4-methoxyphenoxy)propyl]piperazine

1-benzyl-4-[(3R)-3-(3-chlorophenyl)-3-(4-methoxyphenoxy)propyl]piperazine (PubChem CID 92998656) has the molecular formula C27H31ClN2O2 and a molecular weight of 451.01 g/mol. Its IUPAC name is 1-benzyl-4-[(3R)-3-(3-chlorophenyl)-3-(4-methoxyphenoxy)propyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(3R)-3-(3-chlorophenyl)-3-(4-methoxyphenoxy)propyl]piperazine
PubChem CID92998656
Molecular FormulaC27H31ClN2O2
Molecular Weight451.01 g/mol
Exact Mass450.21
IUPAC Name1-benzyl-4-[(3R)-3-(3-chlorophenyl)-3-(4-methoxyphenoxy)propyl]piperazine
SMILESCOc1ccc(O[C@H](CCN2CCN(Cc3ccccc3)CC2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H31ClN2O2/c1-31-25-10-12-26(13-11-25)32-27(23-8-5-9-24(28)20-23)14-15-29-16-18-30(19-17-29)21-22-6-3-2-4-7-22/h2-13,20,27H,14-19,21H2,1H3/t27-/m1/s1
InChIKeyGYKQLXVWLRORFW-HHHXNRCGSA-N
XLogP5.68
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.01
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-[3-(3-chlorophenyl)-3-(2-methoxy-4-methylphenoxy)propyl]piperazine
CID 46068930
1-[3-(3-chlorophenoxy)-3-phenylpropyl]piperidine
CID 71384087
1-benzyl-4-[3-(2-methoxyphenoxy)-3-phenylpropyl]piperazine;hydron;dichloride
CID 50987098
1-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methoxyphenyl)propyl]cyclohexan-1-ol
CID 21241519
1-[3-(3-chlorophenyl)-3-(2-propan-2-ylphenoxy)propyl]-4-methylpiperazine
CID 42867979
1-(4-fluorophenyl)-4-[3-(3-methoxyphenyl)-3-phenoxypropyl]piperazine
CID 42867847
1-[3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine
CID 42867935
1-benzyl-4-[3-(2-chlorophenyl)-3-(4-fluoro-3-methylphenoxy)propyl]piperazine
CID 42869875
4-[3-(3-methoxyphenoxy)-3-phenylpropyl]morpholine
CID 3074452
3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole
CID 11442128
1-[3-(3-methoxyphenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-methylpiperazine
CID 46071688
1-[(3S)-3-(3-methoxyphenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-methylpiperazine
CID 93000853

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(3R)-3-(3-chlorophenyl)-3-(4-methoxyphenoxy)propyl]piperazine?
The IUPAC name of 1-benzyl-4-[(3R)-3-(3-chlorophenyl)-3-(4-methoxyphenoxy)propyl]piperazine (CID 92998656) is 1-benzyl-4-[(3R)-3-(3-chlorophenyl)-3-(4-methoxyphenoxy)propyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(3R)-3-(3-chlorophenyl)-3-(4-methoxyphenoxy)propyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(3R)-3-(3-chlorophenyl)-3-(4-methoxyphenoxy)propyl]piperazine is COc1ccc(O[C@H](CCN2CCN(Cc3ccccc3)CC2)c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-benzyl-4-[(3R)-3-(3-chlorophenyl)-3-(4-methoxyphenoxy)propyl]piperazine?
The InChIKey is GYKQLXVWLRORFW-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H31ClN2O2/c1-31-25-10-12-26(13-11-25)32-27(23-8-5-9-24(28)20-23)14-15-29-16-18-30(19-17-29)21-22-6-3-2-4-7-22/h2-13,20,27H,14-19,21H2,1H3/t27-/m1/s1.
What are the key properties of 1-benzyl-4-[(3R)-3-(3-chlorophenyl)-3-(4-methoxyphenoxy)propyl]piperazine?
1-benzyl-4-[(3R)-3-(3-chlorophenyl)-3-(4-methoxyphenoxy)propyl]piperazine has a molecular weight of 451.01 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(3R)-3-(3-chlorophenyl)-3-(4-methoxyphenoxy)propyl]piperazine is sourced from PubChem (CID 92998656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).