3-[(4-cyclobutyl-2-propan-2-ylpiperazin-1-yl)methyl]benzonitrile

C19H27N3 — CID 134204297

IUPAC3-[(4-cyclobutyl-2-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
SMILESCC(C)C1CN(C2CCC2)CCN1Cc1cccc(C#N)c1
InChIInChI=1S/C19H27N3/c1-15(2)19-14-21(18-7-4-8-18)9-10-22(19)13-17-6-3-5-16(11-17)12-20/h3,5-6,11,15,18-19H,4,7-10,13-14H2,1-2H3
InChIKeyUFUQSTKXOMJGII-UHFFFAOYSA-N
MW297.45 g/mol
LogP3.25
Rot. Bonds4

About 3-[(4-cyclobutyl-2-propan-2-ylpiperazin-1-yl)methyl]benzonitrile

3-[(4-cyclobutyl-2-propan-2-ylpiperazin-1-yl)methyl]benzonitrile (PubChem CID 134204297) has the molecular formula C19H27N3 and a molecular weight of 297.45 g/mol. Its IUPAC name is 3-[(4-cyclobutyl-2-propan-2-ylpiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-cyclobutyl-2-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
PubChem CID134204297
Molecular FormulaC19H27N3
Molecular Weight297.45 g/mol
Exact Mass297.22
IUPAC Name3-[(4-cyclobutyl-2-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
SMILESCC(C)C1CN(C2CCC2)CCN1Cc1cccc(C#N)c1
InChIInChI=1S/C19H27N3/c1-15(2)19-14-21(18-7-4-8-18)9-10-22(19)13-17-6-3-5-16(11-17)12-20/h3,5-6,11,15,18-19H,4,7-10,13-14H2,1-2H3
InChIKeyUFUQSTKXOMJGII-UHFFFAOYSA-N
XLogP3.25
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile
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3-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzonitrile
CID 80505133
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3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
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3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzonitrile
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3-[[4-(1,4-diazepan-1-yl)piperidin-1-yl]methyl]benzonitrile
CID 24736594
3-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile
CID 78982950
3-[[(3S)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile
CID 134690001

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclobutyl-2-propan-2-ylpiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(4-cyclobutyl-2-propan-2-ylpiperazin-1-yl)methyl]benzonitrile (CID 134204297) is 3-[(4-cyclobutyl-2-propan-2-ylpiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-cyclobutyl-2-propan-2-ylpiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(4-cyclobutyl-2-propan-2-ylpiperazin-1-yl)methyl]benzonitrile is CC(C)C1CN(C2CCC2)CCN1Cc1cccc(C#N)c1.
What is the InChIKey of 3-[(4-cyclobutyl-2-propan-2-ylpiperazin-1-yl)methyl]benzonitrile?
The InChIKey is UFUQSTKXOMJGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3/c1-15(2)19-14-21(18-7-4-8-18)9-10-22(19)13-17-6-3-5-16(11-17)12-20/h3,5-6,11,15,18-19H,4,7-10,13-14H2,1-2H3.
What are the key properties of 3-[(4-cyclobutyl-2-propan-2-ylpiperazin-1-yl)methyl]benzonitrile?
3-[(4-cyclobutyl-2-propan-2-ylpiperazin-1-yl)methyl]benzonitrile has a molecular weight of 297.45 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclobutyl-2-propan-2-ylpiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 134204297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).