(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dimethylphenoxy)propan-2-ol

C22H29ClN2O2 — CID 30630017

IUPAC(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(OC[C@H](O)CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1C
InChIInChI=1S/C22H29ClN2O2/c1-17-3-8-22(13-18(17)2)27-16-21(26)15-25-11-9-24(10-12-25)14-19-4-6-20(23)7-5-19/h3-8,13,21,26H,9-12,14-16H2,1-2H3/t21-/m1/s1
InChIKeyLEUOGARPCGDRHZ-OAQYLSRUSA-N
MW388.94 g/mol
LogP3.51
Rot. Bonds7

About (2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dimethylphenoxy)propan-2-ol

(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dimethylphenoxy)propan-2-ol (PubChem CID 30630017) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is (2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dimethylphenoxy)propan-2-ol
PubChem CID30630017
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC Name(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(OC[C@H](O)CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1C
InChIInChI=1S/C22H29ClN2O2/c1-17-3-8-22(13-18(17)2)27-16-21(26)15-25-11-9-24(10-12-25)14-19-4-6-20(23)7-5-19/h3-8,13,21,26H,9-12,14-16H2,1-2H3/t21-/m1/s1
InChIKeyLEUOGARPCGDRHZ-OAQYLSRUSA-N
XLogP3.51
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dimethylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 4729532
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
CID 4729498
1-(3,4-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2881965
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 2133676
1-(4-chlorophenoxy)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3859453
1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882798
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,4-dimethylphenoxy)propan-2-ol
CID 30629645
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 3747865
(2S)-1-(3,4-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol
CID 692870
(2S)-1-[4-[(2S)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-3-(4-chloro-3-methylphenyl)propan-2-ol
CID 34886928

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dimethylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dimethylphenoxy)propan-2-ol (CID 30630017) is (2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dimethylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dimethylphenoxy)propan-2-ol is Cc1ccc(OC[C@H](O)CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1C.
What is the InChIKey of (2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dimethylphenoxy)propan-2-ol?
The InChIKey is LEUOGARPCGDRHZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H29ClN2O2/c1-17-3-8-22(13-18(17)2)27-16-21(26)15-25-11-9-24(10-12-25)14-19-4-6-20(23)7-5-19/h3-8,13,21,26H,9-12,14-16H2,1-2H3/t21-/m1/s1.
What are the key properties of (2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dimethylphenoxy)propan-2-ol?
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dimethylphenoxy)propan-2-ol has a molecular weight of 388.94 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 30630017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).