1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-propylphenoxy)propan-2-ol;hydrochloride

C23H32Cl2N2O2 — CID 16806894

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-propylphenoxy)propan-2-ol;hydrochloride
SMILESCCCc1ccc(OCC(O)CN2CCN(c3cc(Cl)ccc3C)CC2)cc1.Cl
InChIInChI=1S/C23H31ClN2O2.ClH/c1-3-4-19-6-9-22(10-7-19)28-17-21(27)16-25-11-13-26(14-12-25)23-15-20(24)8-5-18(23)2;/h5-10,15,21,27H,3-4,11-14,16-17H2,1-2H3;1H
InChIKeyAPMCPEJNYIIXPE-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.58
Rot. Bonds8

About 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-propylphenoxy)propan-2-ol;hydrochloride

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-propylphenoxy)propan-2-ol;hydrochloride (PubChem CID 16806894) has the molecular formula C23H32Cl2N2O2 and a molecular weight of 439.43 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-propylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-propylphenoxy)propan-2-ol;hydrochloride
PubChem CID16806894
Molecular FormulaC23H32Cl2N2O2
Molecular Weight439.43 g/mol
Exact Mass438.18
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-propylphenoxy)propan-2-ol;hydrochloride
SMILESCCCc1ccc(OCC(O)CN2CCN(c3cc(Cl)ccc3C)CC2)cc1.Cl
InChIInChI=1S/C23H31ClN2O2.ClH/c1-3-4-19-6-9-22(10-7-19)28-17-21(27)16-25-11-13-26(14-12-25)23-15-20(24)8-5-18(23)2;/h5-10,15,21,27H,3-4,11-14,16-17H2,1-2H3;1H
InChIKeyAPMCPEJNYIIXPE-UHFFFAOYSA-N
XLogP4.58
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 1325536
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol;dihydrochloride
CID 2920048
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 30930129
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride
CID 2920021
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 2920022
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol
CID 30930085
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-ethoxypropan-2-ol
CID 3733106
(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-propylphenoxy)propan-2-ol
CID 1039014
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol;dihydrochloride
CID 16832245
1-(4-phenylpiperazin-1-yl)-3-(4-propylphenoxy)propan-2-ol;dihydrochloride
CID 2769805
1-(4-methylpiperazin-1-yl)-3-(4-propylphenoxy)propan-2-ol
CID 2769804
ethyl 4-[2-hydroxy-3-(4-propylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride
CID 2770649

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-propylphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-propylphenoxy)propan-2-ol;hydrochloride (CID 16806894) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-propylphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-propylphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-propylphenoxy)propan-2-ol;hydrochloride is CCCc1ccc(OCC(O)CN2CCN(c3cc(Cl)ccc3C)CC2)cc1.Cl.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-propylphenoxy)propan-2-ol;hydrochloride?
The InChIKey is APMCPEJNYIIXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O2.ClH/c1-3-4-19-6-9-22(10-7-19)28-17-21(27)16-25-11-13-26(14-12-25)23-15-20(24)8-5-18(23)2;/h5-10,15,21,27H,3-4,11-14,16-17H2,1-2H3;1H.
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-propylphenoxy)propan-2-ol;hydrochloride?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-propylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 439.43 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-propylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 16806894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).