2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile

C15H21N3 — CID 107106901

IUPAC2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile
SMILESCCC1CN(c2c(C)cccc2C#N)CCN1C
InChIInChI=1S/C15H21N3/c1-4-14-11-18(9-8-17(14)3)15-12(2)6-5-7-13(15)10-16/h5-7,14H,4,8-9,11H2,1-3H3
InChIKeyRKZQHTVWYSGCAY-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.40
Rot. Bonds2

About 2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile

2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile (PubChem CID 107106901) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile
PubChem CID107106901
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile
SMILESCCC1CN(c2c(C)cccc2C#N)CCN1C
InChIInChI=1S/C15H21N3/c1-4-14-11-18(9-8-17(14)3)15-12(2)6-5-7-13(15)10-16/h5-7,14H,4,8-9,11H2,1-3H3
InChIKeyRKZQHTVWYSGCAY-UHFFFAOYSA-N
XLogP2.40
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethylmorpholin-4-yl)-3-methylbenzonitrile
CID 107106497
4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbenzonitrile
CID 81282499
3-methyl-2-(3-methylpiperazin-1-yl)benzonitrile
CID 107111425
2-(2-ethylazepan-1-yl)-3-methylbenzonitrile
CID 107107217
2-[4-(cyanomethyl)piperazin-1-yl]-3-methylbenzonitrile
CID 107106228
2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile
CID 63609164
3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile
CID 107106787
2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile
CID 107533687
3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 107114952
2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile
CID 107106376
2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile
CID 107106438
2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile
CID 107107056

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile?
The IUPAC name of 2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile (CID 107106901) is 2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile.
What is the SMILES notation for 2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile?
The canonical SMILES for 2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile is CCC1CN(c2c(C)cccc2C#N)CCN1C.
What is the InChIKey of 2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile?
The InChIKey is RKZQHTVWYSGCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-4-14-11-18(9-8-17(14)3)15-12(2)6-5-7-13(15)10-16/h5-7,14H,4,8-9,11H2,1-3H3.
What are the key properties of 2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile?
2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile is sourced from PubChem (CID 107106901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).