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

C16H23N3 — CID 64977771

IUPAC3-[(2,5-diethylpiperazin-1-yl)methyl]benzonitrile
SMILESCCC1CN(Cc2cccc(C#N)c2)C(CC)CN1
InChIInChI=1S/C16H23N3/c1-3-15-12-19(16(4-2)10-18-15)11-14-7-5-6-13(8-14)9-17/h5-8,15-16,18H,3-4,10-12H2,1-2H3
InChIKeyKOONEQZVZJTBNT-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.52
Rot. Bonds4

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

3-[(2,5-diethylpiperazin-1-yl)methyl]benzonitrile (PubChem CID 64977771) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-[(2,5-diethylpiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2,5-diethylpiperazin-1-yl)methyl]benzonitrile
PubChem CID64977771
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name3-[(2,5-diethylpiperazin-1-yl)methyl]benzonitrile
SMILESCCC1CN(Cc2cccc(C#N)c2)C(CC)CN1
InChIInChI=1S/C16H23N3/c1-3-15-12-19(16(4-2)10-18-15)11-14-7-5-6-13(8-14)9-17/h5-8,15-16,18H,3-4,10-12H2,1-2H3
InChIKeyKOONEQZVZJTBNT-UHFFFAOYSA-N
XLogP2.52
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2,5-diethylpiperazin-1-yl)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,5-diethylpiperazin-1-yl)benzonitrile
CID 102819056
3-[1-(2,5-diethylpiperazin-1-yl)ethyl]benzonitrile
CID 64978138
1-[(3-chlorophenyl)methyl]-2-ethyl-5-propylpiperazine
CID 64846770
1-[(3,5-dichlorophenyl)methyl]-2,5-diethylpiperazine
CID 64977817
3-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzonitrile
CID 80505133
2-butan-2-yl-1-[(3-chlorophenyl)methyl]-5-ethylpiperazine
CID 64842906
3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile
CID 71877621
2-butan-2-yl-5-ethyl-1-[(3-methoxyphenyl)methyl]piperazine
CID 64841549
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408898
2-benzyl-5-ethyl-1-(thiophen-3-ylmethyl)piperazine
CID 64840995
1-[(3-bromo-4-fluorophenyl)methyl]-5-ethyl-2-propylpiperazine
CID 64842505
2-ethyl-1-[(3-fluorophenyl)methyl]piperazine
CID 63602697

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-diethylpiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(2,5-diethylpiperazin-1-yl)methyl]benzonitrile (CID 64977771) is 3-[(2,5-diethylpiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2,5-diethylpiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(2,5-diethylpiperazin-1-yl)methyl]benzonitrile is CCC1CN(Cc2cccc(C#N)c2)C(CC)CN1.
What is the InChIKey of 3-[(2,5-diethylpiperazin-1-yl)methyl]benzonitrile?
The InChIKey is KOONEQZVZJTBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-3-15-12-19(16(4-2)10-18-15)11-14-7-5-6-13(8-14)9-17/h5-8,15-16,18H,3-4,10-12H2,1-2H3.
What are the key properties of 3-[(2,5-diethylpiperazin-1-yl)methyl]benzonitrile?
3-[(2,5-diethylpiperazin-1-yl)methyl]benzonitrile has a molecular weight of 257.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-diethylpiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 64977771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).