1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(1-phenylpropoxy)propan-2-ol;dihydrochloride

C22H31Cl3N2O2 — CID 45126159

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(1-phenylpropoxy)propan-2-ol;dihydrochloride
SMILESCCC(OCC(O)CN1CCN(c2cccc(Cl)c2)CC1)c1ccccc1.Cl.Cl
InChIInChI=1S/C22H29ClN2O2.2ClH/c1-2-22(18-7-4-3-5-8-18)27-17-21(26)16-24-11-13-25(14-12-24)20-10-6-9-19(23)15-20;;/h3-10,15,21-22,26H,2,11-14,16-17H2,1H3;2*1H
InChIKeyANLXJAZZAVNTPA-UHFFFAOYSA-N
MW461.86 g/mol
LogP4.83
Rot. Bonds8

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(1-phenylpropoxy)propan-2-ol;dihydrochloride

1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(1-phenylpropoxy)propan-2-ol;dihydrochloride (PubChem CID 45126159) has the molecular formula C22H31Cl3N2O2 and a molecular weight of 461.86 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(1-phenylpropoxy)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(1-phenylpropoxy)propan-2-ol;dihydrochloride
PubChem CID45126159
Molecular FormulaC22H31Cl3N2O2
Molecular Weight461.86 g/mol
Exact Mass460.15
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(1-phenylpropoxy)propan-2-ol;dihydrochloride
SMILESCCC(OCC(O)CN1CCN(c2cccc(Cl)c2)CC1)c1ccccc1.Cl.Cl
InChIInChI=1S/C22H29ClN2O2.2ClH/c1-2-22(18-7-4-3-5-8-18)27-17-21(26)16-24-11-13-25(14-12-24)20-10-6-9-19(23)15-20;;/h3-10,15,21-22,26H,2,11-14,16-17H2,1H3;2*1H
InChIKeyANLXJAZZAVNTPA-UHFFFAOYSA-N
XLogP4.83
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.86
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-phenylpropoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 18807491
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S)-1-phenylpropoxy]propan-2-ol
CID 7025229
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride
CID 16807134
1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 4093852
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 1325664
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 39357220
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1R,2R)-2-methylcyclopentyl]oxypropan-2-ol
CID 41435362
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol
CID 42584575
1-(2,6-dichlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 4024808
ethyl 1-[(2S)-2-hydroxy-3-[(1S)-1-phenylpropoxy]propyl]piperidine-4-carboxylate
CID 7025209
2-[4-(3-chlorophenyl)piperazin-1-yl]-1-(3,4-dimethoxyphenyl)ethanol
CID 53180160
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549919

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(1-phenylpropoxy)propan-2-ol;dihydrochloride?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(1-phenylpropoxy)propan-2-ol;dihydrochloride (CID 45126159) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(1-phenylpropoxy)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(1-phenylpropoxy)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(1-phenylpropoxy)propan-2-ol;dihydrochloride is CCC(OCC(O)CN1CCN(c2cccc(Cl)c2)CC1)c1ccccc1.Cl.Cl.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(1-phenylpropoxy)propan-2-ol;dihydrochloride?
The InChIKey is ANLXJAZZAVNTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O2.2ClH/c1-2-22(18-7-4-3-5-8-18)27-17-21(26)16-24-11-13-25(14-12-24)20-10-6-9-19(23)15-20;;/h3-10,15,21-22,26H,2,11-14,16-17H2,1H3;2*1H.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(1-phenylpropoxy)propan-2-ol;dihydrochloride?
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(1-phenylpropoxy)propan-2-ol;dihydrochloride has a molecular weight of 461.86 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(1-phenylpropoxy)propan-2-ol;dihydrochloride is sourced from PubChem (CID 45126159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).