3-[1-(2,5-diethylpiperazin-1-yl)ethyl]benzonitrile

C17H25N3 — CID 64978138

IUPAC3-[1-(2,5-diethylpiperazin-1-yl)ethyl]benzonitrile
SMILESCCC1CN(C(C)c2cccc(C#N)c2)C(CC)CN1
InChIInChI=1S/C17H25N3/c1-4-16-12-20(17(5-2)11-19-16)13(3)15-8-6-7-14(9-15)10-18/h6-9,13,16-17,19H,4-5,11-12H2,1-3H3
InChIKeyYHABOLIIPOGODH-UHFFFAOYSA-N
MW271.41 g/mol
LogP3.08
Rot. Bonds4

About 3-[1-(2,5-diethylpiperazin-1-yl)ethyl]benzonitrile

3-[1-(2,5-diethylpiperazin-1-yl)ethyl]benzonitrile (PubChem CID 64978138) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 3-[1-(2,5-diethylpiperazin-1-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(2,5-diethylpiperazin-1-yl)ethyl]benzonitrile
PubChem CID64978138
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name3-[1-(2,5-diethylpiperazin-1-yl)ethyl]benzonitrile
SMILESCCC1CN(C(C)c2cccc(C#N)c2)C(CC)CN1
InChIInChI=1S/C17H25N3/c1-4-16-12-20(17(5-2)11-19-16)13(3)15-8-6-7-14(9-15)10-18/h6-9,13,16-17,19H,4-5,11-12H2,1-3H3
InChIKeyYHABOLIIPOGODH-UHFFFAOYSA-N
XLogP3.08
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,5-diethylpiperazin-1-yl)benzonitrile
CID 102819056
3-[(2,5-diethylpiperazin-1-yl)methyl]benzonitrile
CID 64977771
3-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]benzonitrile
CID 66207915
2,5-diethyl-1-[1-(4-methoxyphenyl)ethyl]piperazine
CID 64977794
1-[1-(3-bromophenyl)ethyl]-5-ethyl-2-methylpiperazine
CID 64945730
5-[1-[(2R,5S)-2,5-diethylpiperazin-1-yl]ethyl]-2,1-benzothiazole
CID 177310021
2,5-diethyl-1-[1-(3-fluorophenyl)propyl]piperazine
CID 114872128
2,5-diethyl-1-[1-(1-ethylpyrazol-4-yl)ethyl]piperazine
CID 64977920
1-[1-(2,4-dichlorophenyl)ethyl]-2,5-diethylpiperazine
CID 64934081
4-[1-(2,5-diethylpiperazin-1-yl)ethyl]benzene-1,3-diol
CID 64977805
5-cyclopropyl-2-ethyl-1-[1-(3-fluorophenyl)ethyl]piperazine
CID 64947817
3-[1-(3,5-dimethylpiperazin-1-yl)ethyl]benzonitrile
CID 63991730

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-diethylpiperazin-1-yl)ethyl]benzonitrile?
The IUPAC name of 3-[1-(2,5-diethylpiperazin-1-yl)ethyl]benzonitrile (CID 64978138) is 3-[1-(2,5-diethylpiperazin-1-yl)ethyl]benzonitrile.
What is the SMILES notation for 3-[1-(2,5-diethylpiperazin-1-yl)ethyl]benzonitrile?
The canonical SMILES for 3-[1-(2,5-diethylpiperazin-1-yl)ethyl]benzonitrile is CCC1CN(C(C)c2cccc(C#N)c2)C(CC)CN1.
What is the InChIKey of 3-[1-(2,5-diethylpiperazin-1-yl)ethyl]benzonitrile?
The InChIKey is YHABOLIIPOGODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-4-16-12-20(17(5-2)11-19-16)13(3)15-8-6-7-14(9-15)10-18/h6-9,13,16-17,19H,4-5,11-12H2,1-3H3.
What are the key properties of 3-[1-(2,5-diethylpiperazin-1-yl)ethyl]benzonitrile?
3-[1-(2,5-diethylpiperazin-1-yl)ethyl]benzonitrile has a molecular weight of 271.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-diethylpiperazin-1-yl)ethyl]benzonitrile is sourced from PubChem (CID 64978138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).