1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone

C18H23N3O — CID 5308589

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
SMILESCc1cccc(N2CCN(C(=O)Cn3cccc3)CC2)c1C
InChIInChI=1S/C18H23N3O/c1-15-6-5-7-17(16(15)2)20-10-12-21(13-11-20)18(22)14-19-8-3-4-9-19/h3-9H,10-14H2,1-2H3
InChIKeyWQBNOKCWAWDPMF-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.45
Rot. Bonds3

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone (PubChem CID 5308589) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
PubChem CID5308589
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
SMILESCc1cccc(N2CCN(C(=O)Cn3cccc3)CC2)c1C
InChIInChI=1S/C18H23N3O/c1-15-6-5-7-17(16(15)2)20-10-12-21(13-11-20)18(22)14-19-8-3-4-9-19/h3-9H,10-14H2,1-2H3
InChIKeyWQBNOKCWAWDPMF-UHFFFAOYSA-N
XLogP2.45
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
2-(4-acetylpiperazin-1-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 108996074
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
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 46056295
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 110688048
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4188285
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile;hydrochloride
CID 108814619
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone
CID 108814513
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]piperazine-1-carbaldehyde
CID 108995753

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone (CID 5308589) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone is Cc1cccc(N2CCN(C(=O)Cn3cccc3)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone?
The InChIKey is WQBNOKCWAWDPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-15-6-5-7-17(16(15)2)20-10-12-21(13-11-20)18(22)14-19-8-3-4-9-19/h3-9H,10-14H2,1-2H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone has a molecular weight of 297.40 g/mol, XLogP of 2.45, 3 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]-2-pyrrol-1-ylethanone is sourced from PubChem (CID 5308589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).