3-[[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile

C18H23N5 — CID 95301302

IUPAC3-[[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile
SMILESC[C@@H]1CN(Cc2cccc(C#N)c2)CCN1Cc1nccn1C
InChIInChI=1S/C18H23N5/c1-15-12-22(13-17-5-3-4-16(10-17)11-19)8-9-23(15)14-18-20-6-7-21(18)2/h3-7,10,15H,8-9,12-14H2,1-2H3/t15-/m1/s1
InChIKeyPIRYCGCJUVOEPU-OAHLLOKOSA-N
MW309.42 g/mol
LogP2.00
Rot. Bonds4

About 3-[[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile

3-[[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 95301302) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is 3-[[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID95301302
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC Name3-[[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile
SMILESC[C@@H]1CN(Cc2cccc(C#N)c2)CCN1Cc1nccn1C
InChIInChI=1S/C18H23N5/c1-15-12-22(13-17-5-3-4-16(10-17)11-19)8-9-23(15)14-18-20-6-7-21(18)2/h3-7,10,15H,8-9,12-14H2,1-2H3/t15-/m1/s1
InChIKeyPIRYCGCJUVOEPU-OAHLLOKOSA-N
XLogP2.00
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-[(3-methoxyphenyl)methyl]-2-methyl-1-[(1-methylimidazol-2-yl)methyl]piperazine
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3-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]benzonitrile
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3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile
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4-[[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzamide
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3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzonitrile
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2-[[3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]pentanedinitrile
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4-[[4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]-3-fluorobenzonitrile
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3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
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(2R)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-1-[(1-methylimidazol-2-yl)methyl]piperazine
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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile (CID 95301302) is 3-[[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile is C[C@@H]1CN(Cc2cccc(C#N)c2)CCN1Cc1nccn1C.
What is the InChIKey of 3-[[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is PIRYCGCJUVOEPU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23N5/c1-15-12-22(13-17-5-3-4-16(10-17)11-19)8-9-23(15)14-18-20-6-7-21(18)2/h3-7,10,15H,8-9,12-14H2,1-2H3/t15-/m1/s1.
What are the key properties of 3-[[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile?
3-[[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 309.42 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 95301302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).