1-(4-chlorophenoxy)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-2-ol;dihydrochloride

C21H29Cl3N2O3 — CID 14422870

IUPAC1-(4-chlorophenoxy)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-2-ol;dihydrochloride
SMILESCOc1ccc(N2CCN(CCC(O)COc3ccc(Cl)cc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C21H27ClN2O3.2ClH/c1-26-20-8-4-18(5-9-20)24-14-12-23(13-15-24)11-10-19(25)16-27-21-6-2-17(22)3-7-21;;/h2-9,19,25H,10-16H2,1H3;2*1H
InChIKeyHCOVZTTVGOLCDP-UHFFFAOYSA-N
MW463.83 g/mol
LogP4.14
Rot. Bonds8

About 1-(4-chlorophenoxy)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-2-ol;dihydrochloride

1-(4-chlorophenoxy)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-2-ol;dihydrochloride (PubChem CID 14422870) has the molecular formula C21H29Cl3N2O3 and a molecular weight of 463.83 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-2-ol;dihydrochloride
PubChem CID14422870
Molecular FormulaC21H29Cl3N2O3
Molecular Weight463.83 g/mol
Exact Mass462.12
IUPAC Name1-(4-chlorophenoxy)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-2-ol;dihydrochloride
SMILESCOc1ccc(N2CCN(CCC(O)COc3ccc(Cl)cc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C21H27ClN2O3.2ClH/c1-26-20-8-4-18(5-9-20)24-14-12-23(13-15-24)11-10-19(25)16-27-21-6-2-17(22)3-7-21;;/h2-9,19,25H,10-16H2,1H3;2*1H
InChIKeyHCOVZTTVGOLCDP-UHFFFAOYSA-N
XLogP4.14
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.83
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenoxy)-4-[4-(4-chlorophenyl)piperazin-1-yl]butan-2-ol;dihydrochloride
CID 14422865
1-(4-chlorophenoxy)-4-[4-(4-chlorophenyl)piperazin-1-yl]butan-2-ol
CID 14422864
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133200
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631
1-[4-[2-hydroxy-4-(4-methylpiperazin-1-yl)butoxy]phenoxy]-4-(4-methylpiperazin-1-yl)butan-2-ol
CID 3131868
1-(4-bromophenoxy)-4-(4-phenylpiperazin-1-yl)butan-2-ol
CID 14422879
1-(4-chlorophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol dichloride
CID 21236715
1-(4-chlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol chloride
CID 53352471
4-[4-(3-hydroxy-4-phenoxybutyl)piperazin-1-yl]benzonitrile
CID 19840232
6-[4-(4-methoxyphenyl)piperazin-1-yl]hexan-3-ol
CID 106802258
1-phenoxy-4-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]butan-2-ol
CID 15631758
1-(4-methoxyphenyl)-4-propylpiperazine
CID 12854846

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-2-ol;dihydrochloride?
The IUPAC name of 1-(4-chlorophenoxy)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-2-ol;dihydrochloride (CID 14422870) is 1-(4-chlorophenoxy)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(4-chlorophenoxy)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-2-ol;dihydrochloride?
The canonical SMILES for 1-(4-chlorophenoxy)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-2-ol;dihydrochloride is COc1ccc(N2CCN(CCC(O)COc3ccc(Cl)cc3)CC2)cc1.Cl.Cl.
What is the InChIKey of 1-(4-chlorophenoxy)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-2-ol;dihydrochloride?
The InChIKey is HCOVZTTVGOLCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3.2ClH/c1-26-20-8-4-18(5-9-20)24-14-12-23(13-15-24)11-10-19(25)16-27-21-6-2-17(22)3-7-21;;/h2-9,19,25H,10-16H2,1H3;2*1H.
What are the key properties of 1-(4-chlorophenoxy)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-2-ol;dihydrochloride?
1-(4-chlorophenoxy)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-2-ol;dihydrochloride has a molecular weight of 463.83 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-2-ol;dihydrochloride is sourced from PubChem (CID 14422870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).