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

C21H33N3O — CID 119828414

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
SMILESCc1cccc(N2CCN(C(=O)CC(C)C3CCNCC3)CC2)c1C
InChIInChI=1S/C21H33N3O/c1-16-5-4-6-20(18(16)3)23-11-13-24(14-12-23)21(25)15-17(2)19-7-9-22-10-8-19/h4-6,17,19,22H,7-15H2,1-3H3
InChIKeyITHSILMJMJVCDS-UHFFFAOYSA-N
MW343.51 g/mol
LogP2.98
Rot. Bonds4

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

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one (PubChem CID 119828414) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
PubChem CID119828414
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
SMILESCc1cccc(N2CCN(C(=O)CC(C)C3CCNCC3)CC2)c1C
InChIInChI=1S/C21H33N3O/c1-16-5-4-6-20(18(16)3)23-11-13-24(14-12-23)21(25)15-17(2)19-7-9-22-10-8-19/h4-6,17,19,22H,7-15H2,1-3H3
InChIKeyITHSILMJMJVCDS-UHFFFAOYSA-N
XLogP2.98
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.98
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-3-ylbutan-1-one;dihydrochloride
CID 119828392
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119829102
3-piperidin-4-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 119827988
1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119756701
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119710258
3-piperidin-4-yl-1-pyrrolidin-1-ylbutan-1-one;hydrochloride
CID 119669978
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119720804
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 110687151
1-(4-phenylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119703057
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-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one (CID 119828414) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one is Cc1cccc(N2CCN(C(=O)CC(C)C3CCNCC3)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one?
The InChIKey is ITHSILMJMJVCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c1-16-5-4-6-20(18(16)3)23-11-13-24(14-12-23)21(25)15-17(2)19-7-9-22-10-8-19/h4-6,17,19,22H,7-15H2,1-3H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one has a molecular weight of 343.51 g/mol, XLogP of 2.98, 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-4-ylbutan-1-one is sourced from PubChem (CID 119828414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).