(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol

C21H27ClN2O2 — CID 1351068

IUPAC(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol
SMILESCc1cc(Cl)ccc1OC[C@H](O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H27ClN2O2/c1-17-13-19(22)7-8-21(17)26-16-20(25)15-24-11-9-23(10-12-24)14-18-5-3-2-4-6-18/h2-8,13,20,25H,9-12,14-16H2,1H3/t20-/m1/s1
InChIKeyJMXMGKMFSPKNHQ-HXUWFJFHSA-N
MW374.91 g/mol
LogP3.21
Rot. Bonds7

About (2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol

(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol (PubChem CID 1351068) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is (2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol
PubChem CID1351068
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC Name(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol
SMILESCc1cc(Cl)ccc1OC[C@H](O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H27ClN2O2/c1-17-13-19(22)7-8-21(17)26-16-20(25)15-24-11-9-23(10-12-24)14-18-5-3-2-4-6-18/h2-8,13,20,25H,9-12,14-16H2,1H3/t20-/m1/s1
InChIKeyJMXMGKMFSPKNHQ-HXUWFJFHSA-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
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 3747865
(2S)-1-(4-chloro-2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 7024718
(2R)-1-(4-chloro-2-methylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 1353039
(2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol
CID 34065349
1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride
CID 21237751
1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride
CID 21237844
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
(2S)-1-(2-bromophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 34207169
1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 18593233
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dimethylphenoxy)propan-2-ol
CID 30630017

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol (CID 1351068) is (2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol is Cc1cc(Cl)ccc1OC[C@H](O)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol?
The InChIKey is JMXMGKMFSPKNHQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H27ClN2O2/c1-17-13-19(22)7-8-21(17)26-16-20(25)15-24-11-9-23(10-12-24)14-18-5-3-2-4-6-18/h2-8,13,20,25H,9-12,14-16H2,1H3/t20-/m1/s1.
What are the key properties of (2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol?
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-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 (2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 1351068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).