1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol

C21H27ClN2O2 — CID 3747865

IUPAC1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OCC(O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H27ClN2O2/c1-17-4-2-3-5-21(17)26-16-20(25)15-24-12-10-23(11-13-24)14-18-6-8-19(22)9-7-18/h2-9,20,25H,10-16H2,1H3
InChIKeyRTCVXESSJXCWCW-UHFFFAOYSA-N
MW374.91 g/mol
LogP3.21
Rot. Bonds7

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

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 3747865) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
PubChem CID3747865
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OCC(O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H27ClN2O2/c1-17-4-2-3-5-21(17)26-16-20(25)15-24-12-10-23(11-13-24)14-18-6-8-19(22)9-7-18/h2-9,20,25H,10-16H2,1H3
InChIKeyRTCVXESSJXCWCW-UHFFFAOYSA-N
XLogP3.21
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.91
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,4-dimethylphenoxy)propan-2-ol
CID 30629645
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 1351068
(2S)-1-(2-bromophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 34207169
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2147889
1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 4729532
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 2133676
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
(2R)-1-(2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 1149958
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-(3,4-dimethylphenoxy)propan-2-ol
CID 30630017
1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 4254699
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 55410091

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol (CID 3747865) is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OCC(O)CN1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is RTCVXESSJXCWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2/c1-17-4-2-3-5-21(17)26-16-20(25)15-24-12-10-23(11-13-24)14-18-6-8-19(22)9-7-18/h2-9,20,25H,10-16H2,1H3.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol?
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 374.91 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 3747865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).