tert-butyl 4-[2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate

C20H26N6O2 — CID 169340063

IUPACtert-butyl 4-[2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCc2ccc(NN=C(C#N)C#N)cc2)CC1
InChIInChI=1S/C20H26N6O2/c1-20(2,3)28-19(27)26-12-10-25(11-13-26)9-8-16-4-6-17(7-5-16)23-24-18(14-21)15-22/h4-7,23H,8-13H2,1-3H3
InChIKeyVALZWIXJSCTDBI-UHFFFAOYSA-N
MW382.47 g/mol
LogP2.60
Rot. Bonds5

About tert-butyl 4-[2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate (PubChem CID 169340063) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate
PubChem CID169340063
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Nametert-butyl 4-[2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCc2ccc(NN=C(C#N)C#N)cc2)CC1
InChIInChI=1S/C20H26N6O2/c1-20(2,3)28-19(27)26-12-10-25(11-13-26)9-8-16-4-6-17(7-5-16)23-24-18(14-21)15-22/h4-7,23H,8-13H2,1-3H3
InChIKeyVALZWIXJSCTDBI-UHFFFAOYSA-N
XLogP2.60
TPSA104.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate
CID 172978405
tert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate
CID 168608847
tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate
CID 22321631
tert-butyl 4-[2-(4-pyrrolidin-1-ylphenyl)ethyl]piperazine-1-carboxylate
CID 168514165
tert-butyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]pyrrolidine-1-carboxylate
CID 169337834
tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate
CID 78903599
tert-butyl 4-[4-[2-(dicyanomethylidene)hydrazinyl]-2-methylphenoxy]piperidine-1-carboxylate
CID 169338554
tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenyl]piperazine-1-carboxylate
CID 169340190
tert-butyl 4-[2-(3-bromo-4-chlorophenyl)ethyl]piperazine-1-carboxylate
CID 135387519
tert-butyl 4-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111136336
tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate
CID 169339798
tert-butyl 4-[(4-butylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate
CID 59143338

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate (CID 169340063) is tert-butyl 4-[2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCc2ccc(NN=C(C#N)C#N)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate?
The InChIKey is VALZWIXJSCTDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-20(2,3)28-19(27)26-12-10-25(11-13-26)9-8-16-4-6-17(7-5-16)23-24-18(14-21)15-22/h4-7,23H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate has a molecular weight of 382.47 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 169340063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).