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

C15H21N3 — CID 81282499

IUPAC4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbenzonitrile
SMILESCCC1CN(c2ccc(C#N)c(C)c2)CCN1C
InChIInChI=1S/C15H21N3/c1-4-14-11-18(8-7-17(14)3)15-6-5-13(10-16)12(2)9-15/h5-6,9,14H,4,7-8,11H2,1-3H3
InChIKeyJAGIFOZAYBUGTQ-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.40
Rot. Bonds2

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

4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbenzonitrile (PubChem CID 81282499) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbenzonitrile
PubChem CID81282499
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbenzonitrile
SMILESCCC1CN(c2ccc(C#N)c(C)c2)CCN1C
InChIInChI=1S/C15H21N3/c1-4-14-11-18(8-7-17(14)3)15-6-5-13(10-16)12(2)9-15/h5-6,9,14H,4,7-8,11H2,1-3H3
InChIKeyJAGIFOZAYBUGTQ-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-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile
CID 107106901
(2R)-2-ethyl-1-methyl-4-(4-methylphenyl)piperazine
CID 90267961
2-(3-ethyl-4-methylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 63621643
4-(azetidin-1-yl)-2-methylbenzonitrile
CID 126980528
2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile
CID 107533687
4-(3-ethoxypiperidin-1-yl)-2-methylbenzonitrile
CID 81281915
4-(azocan-1-yl)-2-methylbenzonitrile
CID 79019375
1-[4-(3-ethyl-4-methylpiperazin-1-yl)-2-hydroxyphenyl]ethanone
CID 79601191
2-methyl-4-(4-propylazepan-1-yl)benzonitrile
CID 81282500
4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbenzonitrile
CID 81282164
4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbenzonitrile
CID 81282003
4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbenzonitrile
CID 81282498

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbenzonitrile?
The IUPAC name of 4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbenzonitrile (CID 81282499) is 4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbenzonitrile.
What is the SMILES notation for 4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbenzonitrile?
The canonical SMILES for 4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbenzonitrile is CCC1CN(c2ccc(C#N)c(C)c2)CCN1C.
What is the InChIKey of 4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbenzonitrile?
The InChIKey is JAGIFOZAYBUGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-4-14-11-18(8-7-17(14)3)15-6-5-13(10-16)12(2)9-15/h5-6,9,14H,4,7-8,11H2,1-3H3.
What are the key properties of 4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbenzonitrile?
4-(3-ethyl-4-methylpiperazin-1-yl)-2-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 4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbenzonitrile is sourced from PubChem (CID 81282499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).