2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile

C16H19N5 — CID 23852101

IUPAC2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile
SMILESCn1ccnc1CN1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C16H19N5/c1-19-7-6-18-16(19)13-20-8-10-21(11-9-20)15-5-3-2-4-14(15)12-17/h2-7H,8-11,13H2,1H3
InChIKeyUATIRONXXOPCTI-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.61
Rot. Bonds3

About 2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile

2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile (PubChem CID 23852101) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile
PubChem CID23852101
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile
SMILESCn1ccnc1CN1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C16H19N5/c1-19-7-6-18-16(19)13-20-8-10-21(11-9-20)15-5-3-2-4-14(15)12-17/h2-7H,8-11,13H2,1H3
InChIKeyUATIRONXXOPCTI-UHFFFAOYSA-N
XLogP1.61
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]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

4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 51260467
2-(4-methylpiperazin-1-yl)benzonitrile
CID 13048190
2-[4-(2-cyanoethyl)piperazin-1-yl]benzonitrile
CID 117028312
2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 118795744
1-[(1-methylimidazol-2-yl)methyl]-4-[2-(2-methylphenyl)ethyl]piperazine
CID 46984988
2-[[(3S)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
CID 95145917
1-[(1-methylimidazol-2-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 77080320
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1-phenylethanol
CID 56778681
2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile
CID 62923979
1-methyl-4-[2-[(1-methylimidazol-2-yl)methoxy]phenyl]piperazine
CID 58996743
2-[4-[[7-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-5-yl]methyl]piperazin-1-yl]benzonitrile
CID 134500174
4-acetyl-2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]benzonitrile
CID 133456890

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile (CID 23852101) is 2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile is Cn1ccnc1CN1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile?
The InChIKey is UATIRONXXOPCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c1-19-7-6-18-16(19)13-20-8-10-21(11-9-20)15-5-3-2-4-14(15)12-17/h2-7H,8-11,13H2,1H3.
What are the key properties of 2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile?
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile has a molecular weight of 281.36 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 23852101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).