1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride

C20H32Cl3N3O — CID 119829102

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CC(C)C2CCNCC2)CC1.Cl.Cl
InChIInChI=1S/C20H30ClN3O.2ClH/c1-15-3-4-18(21)14-19(15)23-9-11-24(12-10-23)20(25)13-16(2)17-5-7-22-8-6-17;;/h3-4,14,16-17,22H,5-13H2,1-2H3;2*1H
InChIKeyPWVQLXBBELMCIG-UHFFFAOYSA-N
MW436.86 g/mol
LogP4.17
Rot. Bonds4

About 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride (PubChem CID 119829102) has the molecular formula C20H32Cl3N3O and a molecular weight of 436.86 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
PubChem CID119829102
Molecular FormulaC20H32Cl3N3O
Molecular Weight436.86 g/mol
Exact Mass435.16
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CC(C)C2CCNCC2)CC1.Cl.Cl
InChIInChI=1S/C20H30ClN3O.2ClH/c1-15-3-4-18(21)14-19(15)23-9-11-24(12-10-23)20(25)13-16(2)17-5-7-22-8-6-17;;/h3-4,14,16-17,22H,5-13H2,1-2H3;2*1H
InChIKeyPWVQLXBBELMCIG-UHFFFAOYSA-N
XLogP4.17
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.86
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-chlorophenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119843578
3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119829106
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119828414
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119720804
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119832674
3-(4-chloro-2-fluorophenyl)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one
CID 130471020
3-piperidin-4-yl-1-pyrrolidin-1-ylbutan-1-one;hydrochloride
CID 119669978
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 46339596
3-piperidin-4-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 119827988
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119887880
3-piperidin-4-yl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 119854129

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride (CID 119829102) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride is Cc1ccc(Cl)cc1N1CCN(C(=O)CC(C)C2CCNCC2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
The InChIKey is PWVQLXBBELMCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O.2ClH/c1-15-3-4-18(21)14-19(15)23-9-11-24(12-10-23)20(25)13-16(2)17-5-7-22-8-6-17;;/h3-4,14,16-17,22H,5-13H2,1-2H3;2*1H.
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride has a molecular weight of 436.86 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119829102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).