tert-butyl 3,4-bis[4-(cyanomethyl)phenyl]piperazine-1-carboxylate

C25H28N4O2 — CID 175132846

IUPACtert-butyl 3,4-bis[4-(cyanomethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(CC#N)cc2)C(c2ccc(CC#N)cc2)C1
InChIInChI=1S/C25H28N4O2/c1-25(2,3)31-24(30)28-16-17-29(22-10-6-20(7-11-22)13-15-27)23(18-28)21-8-4-19(5-9-21)12-14-26/h4-11,23H,12-13,16-18H2,1-3H3
InChIKeyUQKPADRNSJYPDH-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.62
Rot. Bonds4

About tert-butyl 3,4-bis[4-(cyanomethyl)phenyl]piperazine-1-carboxylate

tert-butyl 3,4-bis[4-(cyanomethyl)phenyl]piperazine-1-carboxylate (PubChem CID 175132846) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is tert-butyl 3,4-bis[4-(cyanomethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,4-bis[4-(cyanomethyl)phenyl]piperazine-1-carboxylate
PubChem CID175132846
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Nametert-butyl 3,4-bis[4-(cyanomethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(CC#N)cc2)C(c2ccc(CC#N)cc2)C1
InChIInChI=1S/C25H28N4O2/c1-25(2,3)31-24(30)28-16-17-29(22-10-6-20(7-11-22)13-15-27)23(18-28)21-8-4-19(5-9-21)12-14-26/h4-11,23H,12-13,16-18H2,1-3H3
InChIKeyUQKPADRNSJYPDH-UHFFFAOYSA-N
XLogP4.62
TPSA80.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate
CID 68934467
tert-butyl 3,4-bis[4-(cyanomethyl)-2-phenylphenyl]piperazine-1-carboxylate
CID 175196255
tert-butyl 3-(4-ethylphenyl)-4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 119037964
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
3,4-bis(4-chlorophenyl)piperazine-1-carbonyl chloride;chloromethane;ethane
CID 143237932
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate
CID 129053905
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
tert-butyl 3,4-bis[1-[4-(aminomethyl)phenyl]pyrazol-3-yl]piperazine-1-carboxylate
CID 175218568
tert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate
CID 175358515
tert-butyl (3R)-3-[[3-(cyanomethyl)benzoyl]-methylamino]pyrrolidine-1-carboxylate
CID 95783970
tert-butyl (3R)-3-(4-ethylphenyl)-4-(4-methylsulfonylbutanoyl)piperazine-1-carboxylate
CID 100733823

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4-bis[4-(cyanomethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3,4-bis[4-(cyanomethyl)phenyl]piperazine-1-carboxylate (CID 175132846) is tert-butyl 3,4-bis[4-(cyanomethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,4-bis[4-(cyanomethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3,4-bis[4-(cyanomethyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(CC#N)cc2)C(c2ccc(CC#N)cc2)C1.
What is the InChIKey of tert-butyl 3,4-bis[4-(cyanomethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is UQKPADRNSJYPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-25(2,3)31-24(30)28-16-17-29(22-10-6-20(7-11-22)13-15-27)23(18-28)21-8-4-19(5-9-21)12-14-26/h4-11,23H,12-13,16-18H2,1-3H3.
What are the key properties of tert-butyl 3,4-bis[4-(cyanomethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 3,4-bis[4-(cyanomethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 416.53 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4-bis[4-(cyanomethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 175132846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).