1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol

C22H28Cl2N2O2 — CID 4729532

IUPAC1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
SMILESCc1cc(OCC(O)CN2CCN(Cc3ccc(Cl)cc3)CC2)cc(C)c1Cl
InChIInChI=1S/C22H28Cl2N2O2/c1-16-11-21(12-17(2)22(16)24)28-15-20(27)14-26-9-7-25(8-10-26)13-18-3-5-19(23)6-4-18/h3-6,11-12,20,27H,7-10,13-15H2,1-2H3
InChIKeyQMFPILSVXRTLOG-UHFFFAOYSA-N
MW423.38 g/mol
LogP4.17
Rot. Bonds7

About 1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol

1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol (PubChem CID 4729532) has the molecular formula C22H28Cl2N2O2 and a molecular weight of 423.38 g/mol. Its IUPAC name is 1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
PubChem CID4729532
Molecular FormulaC22H28Cl2N2O2
Molecular Weight423.38 g/mol
Exact Mass422.15
IUPAC Name1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
SMILESCc1cc(OCC(O)CN2CCN(Cc3ccc(Cl)cc3)CC2)cc(C)c1Cl
InChIInChI=1S/C22H28Cl2N2O2/c1-16-11-21(12-17(2)22(16)24)28-15-20(27)14-26-9-7-25(8-10-26)13-18-3-5-19(23)6-4-18/h3-6,11-12,20,27H,7-10,13-15H2,1-2H3
InChIKeyQMFPILSVXRTLOG-UHFFFAOYSA-N
XLogP4.17
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol with MolForge

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Related Compounds

(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dimethylphenoxy)propan-2-ol
CID 30630017
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
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 2133676
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride
CID 21237900
(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-(3-methoxyphenoxy)propan-2-ol
CID 4729498
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 3747865
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2873605
1-(4-chlorophenoxy)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3859453
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2873604
(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 1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol (CID 4729532) is 1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol is Cc1cc(OCC(O)CN2CCN(Cc3ccc(Cl)cc3)CC2)cc(C)c1Cl.
What is the InChIKey of 1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol?
The InChIKey is QMFPILSVXRTLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N2O2/c1-16-11-21(12-17(2)22(16)24)28-15-20(27)14-26-9-7-25(8-10-26)13-18-3-5-19(23)6-4-18/h3-6,11-12,20,27H,7-10,13-15H2,1-2H3.
What are the key properties of 1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol?
1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol has a molecular weight of 423.38 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 4729532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).