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

C15H19N3O — CID 4188285

IUPAC3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile
SMILESCc1cccc(N2CCN(C(=O)CC#N)CC2)c1C
InChIInChI=1S/C15H19N3O/c1-12-4-3-5-14(13(12)2)17-8-10-18(11-9-17)15(19)6-7-16/h3-5H,6,8-11H2,1-2H3
InChIKeyWBCOKKXOBRIOHE-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.87
Rot. Bonds2

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

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile (PubChem CID 4188285) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile
PubChem CID4188285
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile
SMILESCc1cccc(N2CCN(C(=O)CC#N)CC2)c1C
InChIInChI=1S/C15H19N3O/c1-12-4-3-5-14(13(12)2)17-8-10-18(11-9-17)15(19)6-7-16/h3-5H,6,8-11H2,1-2H3
InChIKeyWBCOKKXOBRIOHE-UHFFFAOYSA-N
XLogP1.87
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile;hydrochloride
CID 108814619
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
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-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 5308589
5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one
CID 67721117
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 110688048
2-(4-acetylpiperazin-1-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 108996074
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2426903
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone
CID 108814513
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 46056295

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile (CID 4188285) is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile is Cc1cccc(N2CCN(C(=O)CC#N)CC2)c1C.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile?
The InChIKey is WBCOKKXOBRIOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-12-4-3-5-14(13(12)2)17-8-10-18(11-9-17)15(19)6-7-16/h3-5H,6,8-11H2,1-2H3.
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile?
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile has a molecular weight of 257.34 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 4188285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).