1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride

C21H34Cl3N3O2 — CID 119839344

IUPAC1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
SMILESCC(CC(=O)N1CCN(CCOc2ccccc2Cl)CC1)C1CCNCC1.Cl.Cl
InChIInChI=1S/C21H32ClN3O2.2ClH/c1-17(18-6-8-23-9-7-18)16-21(26)25-12-10-24(11-13-25)14-15-27-20-5-3-2-4-19(20)22;;/h2-5,17-18,23H,6-16H2,1H3;2*1H
InChIKeyUDIBXRAPKONMJH-UHFFFAOYSA-N
MW466.88 g/mol
LogP3.73
Rot. Bonds7

About 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride

1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride (PubChem CID 119839344) has the molecular formula C21H34Cl3N3O2 and a molecular weight of 466.88 g/mol. Its IUPAC name is 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
PubChem CID119839344
Molecular FormulaC21H34Cl3N3O2
Molecular Weight466.88 g/mol
Exact Mass465.17
IUPAC Name1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
SMILESCC(CC(=O)N1CCN(CCOc2ccccc2Cl)CC1)C1CCNCC1.Cl.Cl
InChIInChI=1S/C21H32ClN3O2.2ClH/c1-17(18-6-8-23-9-7-18)16-21(26)25-12-10-24(11-13-25)14-15-27-20-5-3-2-4-19(20)22;;/h2-5,17-18,23H,6-16H2,1H3;2*1H
InChIKeyUDIBXRAPKONMJH-UHFFFAOYSA-N
XLogP3.73
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.88
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride with MolForge

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Related Compounds

3-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839360
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride
CID 120640847
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119832674
(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119839368
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119839347
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119720804
1-(4-phenylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119703057
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120640848
1-[1-[2-(2-chlorophenoxy)ethyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920819
2-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 47014936
1-(4-phenoxypiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119725118
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119834691

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
The IUPAC name of 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride (CID 119839344) is 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride is CC(CC(=O)N1CCN(CCOc2ccccc2Cl)CC1)C1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
The InChIKey is UDIBXRAPKONMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O2.2ClH/c1-17(18-6-8-23-9-7-18)16-21(26)25-12-10-24(11-13-25)14-15-27-20-5-3-2-4-19(20)22;;/h2-5,17-18,23H,6-16H2,1H3;2*1H.
What are the key properties of 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride has a molecular weight of 466.88 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119839344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).