2-[[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]piperazin-1-yl]methyl]benzonitrile

C24H31N3O — CID 70729328

IUPAC2-[[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]piperazin-1-yl]methyl]benzonitrile
SMILESCC(C)(O)CCc1ccc(CN2CCN(Cc3ccccc3C#N)CC2)cc1
InChIInChI=1S/C24H31N3O/c1-24(2,28)12-11-20-7-9-21(10-8-20)18-26-13-15-27(16-14-26)19-23-6-4-3-5-22(23)17-25/h3-10,28H,11-16,18-19H2,1-2H3
InChIKeyUWCPAKJDWARGER-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.58
Rot. Bonds7

About 2-[[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]piperazin-1-yl]methyl]benzonitrile

2-[[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 70729328) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-[[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID70729328
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name2-[[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]piperazin-1-yl]methyl]benzonitrile
SMILESCC(C)(O)CCc1ccc(CN2CCN(Cc3ccccc3C#N)CC2)cc1
InChIInChI=1S/C24H31N3O/c1-24(2,28)12-11-20-7-9-21(10-8-20)18-26-13-15-27(16-14-26)19-23-6-4-3-5-22(23)17-25/h3-10,28H,11-16,18-19H2,1-2H3
InChIKeyUWCPAKJDWARGER-UHFFFAOYSA-N
XLogP3.58
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 8693348
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile
CID 135177597
2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344633
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile
CID 36922445
2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 31033858
2-methyl-4-[4-[[4-(3-methyl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]butan-2-ol
CID 70746652
4-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide
CID 22594039
2-[[4-(1-cyanopropyl)piperazin-1-yl]methyl]benzonitrile
CID 63339171
5-(4-benzylpiperazin-1-yl)-2-methylpentan-2-ol
CID 139898949
(3R)-1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]pyrrolidin-3-ol
CID 70761607

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]piperazin-1-yl]methyl]benzonitrile (CID 70729328) is 2-[[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]piperazin-1-yl]methyl]benzonitrile is CC(C)(O)CCc1ccc(CN2CCN(Cc3ccccc3C#N)CC2)cc1.
What is the InChIKey of 2-[[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is UWCPAKJDWARGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O/c1-24(2,28)12-11-20-7-9-21(10-8-20)18-26-13-15-27(16-14-26)19-23-6-4-3-5-22(23)17-25/h3-10,28H,11-16,18-19H2,1-2H3.
What are the key properties of 2-[[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]piperazin-1-yl]methyl]benzonitrile?
2-[[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 377.53 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 70729328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).