tert-butyl 4-[[2-cyano-5-(2-methylpropyl)phenyl]methyl]piperazine-1-carboxylate

C21H31N3O2 — CID 171779755

IUPACtert-butyl 4-[[2-cyano-5-(2-methylpropyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)Cc1ccc(C#N)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H31N3O2/c1-16(2)12-17-6-7-18(14-22)19(13-17)15-23-8-10-24(11-9-23)20(25)26-21(3,4)5/h6-7,13,16H,8-12,15H2,1-5H3
InChIKeyPFWRWIWDRGAQIG-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.81
Rot. Bonds4

About tert-butyl 4-[[2-cyano-5-(2-methylpropyl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-cyano-5-(2-methylpropyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 171779755) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is tert-butyl 4-[[2-cyano-5-(2-methylpropyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-cyano-5-(2-methylpropyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID171779755
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Nametert-butyl 4-[[2-cyano-5-(2-methylpropyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)Cc1ccc(C#N)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H31N3O2/c1-16(2)12-17-6-7-18(14-22)19(13-17)15-23-8-10-24(11-9-23)20(25)26-21(3,4)5/h6-7,13,16H,8-12,15H2,1-5H3
InChIKeyPFWRWIWDRGAQIG-UHFFFAOYSA-N
XLogP3.81
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
tert-butyl 4-[[4-(2-cyanophenyl)phenyl]methyl]piperazine-1-carboxylate
CID 16740697
tert-butyl 4-[[2-hydroxy-5-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylate
CID 68844226
ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 103760545
tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 157379950
tert-butyl 4-[2-cyano-3-ethyl-5-(2-methylpropyl)phenyl]piperazine-1-carboxylate;2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride
CID 175839399
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 161306474
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-cyano-5-(2-methylpropyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-cyano-5-(2-methylpropyl)phenyl]methyl]piperazine-1-carboxylate (CID 171779755) is tert-butyl 4-[[2-cyano-5-(2-methylpropyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-cyano-5-(2-methylpropyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-cyano-5-(2-methylpropyl)phenyl]methyl]piperazine-1-carboxylate is CC(C)Cc1ccc(C#N)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[[2-cyano-5-(2-methylpropyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is PFWRWIWDRGAQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-16(2)12-17-6-7-18(14-22)19(13-17)15-23-8-10-24(11-9-23)20(25)26-21(3,4)5/h6-7,13,16H,8-12,15H2,1-5H3.
What are the key properties of tert-butyl 4-[[2-cyano-5-(2-methylpropyl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-cyano-5-(2-methylpropyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 357.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-cyano-5-(2-methylpropyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 171779755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).