1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride

C20H32Cl3N3O — CID 119831323

IUPAC1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
SMILESCC(CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1)C1CCCNC1.Cl.Cl
InChIInChI=1S/C20H30ClN3O.2ClH/c1-16(18-3-2-8-22-14-18)13-20(25)24-11-9-23(10-12-24)15-17-4-6-19(21)7-5-17;;/h4-7,16,18,22H,2-3,8-15H2,1H3;2*1H
InChIKeyYKYYSXHERDSXGC-UHFFFAOYSA-N
MW436.86 g/mol
LogP3.85
Rot. Bonds5

About 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride (PubChem CID 119831323) has the molecular formula C20H32Cl3N3O and a molecular weight of 436.86 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
PubChem CID119831323
Molecular FormulaC20H32Cl3N3O
Molecular Weight436.86 g/mol
Exact Mass435.16
IUPAC Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
SMILESCC(CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1)C1CCCNC1.Cl.Cl
InChIInChI=1S/C20H30ClN3O.2ClH/c1-16(18-3-2-8-22-14-18)13-20(25)24-11-9-23(10-12-24)15-17-4-6-19(21)7-5-17;;/h4-7,16,18,22H,2-3,8-15H2,1H3;2*1H
InChIKeyYKYYSXHERDSXGC-UHFFFAOYSA-N
XLogP3.85
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.86
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride with MolForge

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Related Compounds

1-(4-benzyl-1,4-diazepan-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119399409
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119838146
1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119834174
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119843705
1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119724457
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119780448
1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119832584
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119855915
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119754539
1-[4-(2-methylpropanoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119686669
1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119887880
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119720804

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride (CID 119831323) is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride is CC(CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1)C1CCCNC1.Cl.Cl.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
The InChIKey is YKYYSXHERDSXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O.2ClH/c1-16(18-3-2-8-22-14-18)13-20(25)24-11-9-23(10-12-24)15-17-4-6-19(21)7-5-17;;/h4-7,16,18,22H,2-3,8-15H2,1H3;2*1H.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride has a molecular weight of 436.86 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119831323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).