tert-butyl 4-[2-cyano-3-ethyl-5-(2-methylpropyl)phenyl]piperazine-1-carboxylate;2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride

C39H59ClN6O2 — CID 175839399

IUPACtert-butyl 4-[2-cyano-3-ethyl-5-(2-methylpropyl)phenyl]piperazine-1-carboxylate;2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride
SMILESCCc1cc(CC(C)C)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1C#N.CCc1cc(CC(C)C)cc(N2CCNCC2)c1C#N.Cl
InChIInChI=1S/C22H33N3O2.C17H25N3.ClH/c1-7-18-13-17(12-16(2)3)14-20(19(18)15-23)24-8-10-25(11-9-24)21(26)27-22(4,5)6;1-4-15-10-14(9-13(2)3)11-17(16(15)12-18)20-7-5-19-6-8-20;/h13-14,16H,7-12H2,1-6H3;10-11,13,19H,4-9H2,1-3H3;1H
InChIKeyCZAUYCYDTBFDGA-UHFFFAOYSA-N
MW679.39 g/mol
LogP7.53
Rot. Bonds8

About tert-butyl 4-[2-cyano-3-ethyl-5-(2-methylpropyl)phenyl]piperazine-1-carboxylate;2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride

tert-butyl 4-[2-cyano-3-ethyl-5-(2-methylpropyl)phenyl]piperazine-1-carboxylate;2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride (PubChem CID 175839399) has the molecular formula C39H59ClN6O2 and a molecular weight of 679.39 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-3-ethyl-5-(2-methylpropyl)phenyl]piperazine-1-carboxylate;2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[2-cyano-3-ethyl-5-(2-methylpropyl)phenyl]piperazine-1-carboxylate;2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride
PubChem CID175839399
Molecular FormulaC39H59ClN6O2
Molecular Weight679.39 g/mol
Exact Mass678.44
IUPAC Nametert-butyl 4-[2-cyano-3-ethyl-5-(2-methylpropyl)phenyl]piperazine-1-carboxylate;2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride
SMILESCCc1cc(CC(C)C)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1C#N.CCc1cc(CC(C)C)cc(N2CCNCC2)c1C#N.Cl
InChIInChI=1S/C22H33N3O2.C17H25N3.ClH/c1-7-18-13-17(12-16(2)3)14-20(19(18)15-23)24-8-10-25(11-9-24)21(26)27-22(4,5)6;1-4-15-10-14(9-13(2)3)11-17(16(15)12-18)20-7-5-19-6-8-20;/h13-14,16H,7-12H2,1-6H3;10-11,13,19H,4-9H2,1-3H3;1H
InChIKeyCZAUYCYDTBFDGA-UHFFFAOYSA-N
XLogP7.53
TPSA95.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.39
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-cyano-3-ethyl-5-(2-methylpropyl)phenyl]piperazine-1-carboxylate;2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[2-cyano-5-(2-methylpropyl)phenyl]methyl]piperazine-1-carboxylate
CID 171779755
tert-butyl 3-[2-cyano-3-fluoro-5-(2-methylpropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167443690
tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
CID 16748158
tert-butyl 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3,6-trifluorobenzonitrile
CID 160863838
tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one
CID 159250302
4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 58918460
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
tert-butyl 4-[2-cyano-4-fluoro-5-(2-methylprop-1-enyl)phenyl]piperazine-1-carboxylate
CID 167443573
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl piperazine-1-carboxylate;3,6-difluoro-2-(4-methylpiperazin-1-yl)benzonitrile;2,3,6-trifluorobenzonitrile
CID 159713722

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-3-ethyl-5-(2-methylpropyl)phenyl]piperazine-1-carboxylate;2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride?
The IUPAC name of 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) is tert-butyl 4-[2-cyano-3-ethyl-5-(2-methylpropyl)phenyl]piperazine-1-carboxylate;2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride.
What is the SMILES notation for tert-butyl 4-[2-cyano-3-ethyl-5-(2-methylpropyl)phenyl]piperazine-1-carboxylate;2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride?
The canonical SMILES for tert-butyl 4-[2-cyano-3-ethyl-5-(2-methylpropyl)phenyl]piperazine-1-carboxylate;2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride is CCc1cc(CC(C)C)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1C#N.CCc1cc(CC(C)C)cc(N2CCNCC2)c1C#N.Cl.
What is the InChIKey of tert-butyl 4-[2-cyano-3-ethyl-5-(2-methylpropyl)phenyl]piperazine-1-carboxylate;2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride?
The InChIKey is CZAUYCYDTBFDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2.C17H25N3.ClH/c1-7-18-13-17(12-16(2)3)14-20(19(18)15-23)24-8-10-25(11-9-24)21(26)27-22(4,5)6;1-4-15-10-14(9-13(2)3)11-17(16(15)12-18)20-7-5-19-6-8-20;/h13-14,16H,7-12H2,1-6H3;10-11,13,19H,4-9H2,1-3H3;1H.
What are the key properties of tert-butyl 4-[2-cyano-3-ethyl-5-(2-methylpropyl)phenyl]piperazine-1-carboxylate;2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride?
tert-butyl 4-[2-cyano-3-ethyl-5-(2-methylpropyl)phenyl]piperazine-1-carboxylate;2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride has a molecular weight of 679.39 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-3-ethyl-5-(2-methylpropyl)phenyl]piperazine-1-carboxylate;2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride is sourced from PubChem (CID 175839399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).