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

C21H35Cl2N3O — CID 119828392

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
SMILESCc1cccc(N2CCN(C(=O)CC(C)C3CCCNC3)CC2)c1C.Cl.Cl
InChIInChI=1S/C21H33N3O.2ClH/c1-16-6-4-8-20(18(16)3)23-10-12-24(13-11-23)21(25)14-17(2)19-7-5-9-22-15-19;;/h4,6,8,17,19,22H,5,7,9-15H2,1-3H3;2*1H
InChIKeyZOKNJTSJZUPQIK-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.82
Rot. Bonds4

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

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride (PubChem CID 119828392) has the molecular formula C21H35Cl2N3O and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
PubChem CID119828392
Molecular FormulaC21H35Cl2N3O
Molecular Weight416.44 g/mol
Exact Mass415.22
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
SMILESCc1cccc(N2CCN(C(=O)CC(C)C3CCCNC3)CC2)c1C.Cl.Cl
InChIInChI=1S/C21H33N3O.2ClH/c1-16-6-4-8-20(18(16)3)23-10-12-24(13-11-23)21(25)14-17(2)19-7-5-9-22-15-19;;/h4,6,8,17,19,22H,5,7,9-15H2,1-3H3;2*1H
InChIKeyZOKNJTSJZUPQIK-UHFFFAOYSA-N
XLogP3.82
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119828393
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119828414
1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119887880
1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119832584
1-[4-(3-methylanilino)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119892708
1-[4-(2-methylpropanoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119686669
1-(4-cyclopropylpiperazin-1-yl)-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119843625
N-(2,3-dimethylphenyl)-3-piperidin-3-ylbutanamide
CID 81043565
1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119671893
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119754539
1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119715757
1-(4-cyclobutylpiperazin-1-yl)-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119887174

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride (CID 119828392) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride is Cc1cccc(N2CCN(C(=O)CC(C)C3CCCNC3)CC2)c1C.Cl.Cl.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
The InChIKey is ZOKNJTSJZUPQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O.2ClH/c1-16-6-4-8-20(18(16)3)23-10-12-24(13-11-23)21(25)14-17(2)19-7-5-9-22-15-19;;/h4,6,8,17,19,22H,5,7,9-15H2,1-3H3;2*1H.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride has a molecular weight of 416.44 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119828392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).