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

C21H27N3O — CID 110648962

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-pyridin-3-ylbutan-1-one
SMILESCc1cccc(N2CCN(C(=O)CC(C)c3cccnc3)CC2)c1C
InChIInChI=1S/C21H27N3O/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/h4-9,15,17H,10-14H2,1-3H3
InChIKeyCGKVVBWSTAYPAV-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.54
Rot. Bonds4

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

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-pyridin-3-ylbutan-1-one (PubChem CID 110648962) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-pyridin-3-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-pyridin-3-ylbutan-1-one
PubChem CID110648962
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-pyridin-3-ylbutan-1-one
SMILESCc1cccc(N2CCN(C(=O)CC(C)c3cccnc3)CC2)c1C
InChIInChI=1S/C21H27N3O/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/h4-9,15,17H,10-14H2,1-3H3
InChIKeyCGKVVBWSTAYPAV-UHFFFAOYSA-N
XLogP3.54
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-piperazin-1-yl-3-pyridin-3-ylbutan-1-one
CID 82510316
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4188285
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409
1-(3-methylpiperidin-1-yl)-3-pyridin-3-ylbutan-1-one
CID 110649410
3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 62728459
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile;hydrochloride
CID 108814619
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119828414
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 109011710
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-pyridin-3-ylbutan-1-one?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-pyridin-3-ylbutan-1-one (CID 110648962) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-pyridin-3-ylbutan-1-one.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-pyridin-3-ylbutan-1-one?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-pyridin-3-ylbutan-1-one is Cc1cccc(N2CCN(C(=O)CC(C)c3cccnc3)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-pyridin-3-ylbutan-1-one?
The InChIKey is CGKVVBWSTAYPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/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/h4-9,15,17H,10-14H2,1-3H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-pyridin-3-ylbutan-1-one?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-pyridin-3-ylbutan-1-one has a molecular weight of 337.47 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 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-pyridin-3-ylbutan-1-one is sourced from PubChem (CID 110648962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).