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

C23H27N5O2 — CID 169384001

IUPACtert-butyl 4-[2-cyano-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C=NNc3ccccc3)cc2C#N)CC1
InChIInChI=1S/C23H27N5O2/c1-23(2,3)30-22(29)28-13-11-27(12-14-28)21-10-9-18(15-19(21)16-24)17-25-26-20-7-5-4-6-8-20/h4-10,15,17,26H,11-14H2,1-3H3
InChIKeyAFIAMOSSWVUOIX-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.06
Rot. Bonds4

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

tert-butyl 4-[2-cyano-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate (PubChem CID 169384001) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-cyano-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate
PubChem CID169384001
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Nametert-butyl 4-[2-cyano-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C=NNc3ccccc3)cc2C#N)CC1
InChIInChI=1S/C23H27N5O2/c1-23(2,3)30-22(29)28-13-11-27(12-14-28)21-10-9-18(15-19(21)16-24)17-25-26-20-7-5-4-6-8-20/h4-10,15,17,26H,11-14H2,1-3H3
InChIKeyAFIAMOSSWVUOIX-UHFFFAOYSA-N
XLogP4.06
TPSA80.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-cyano-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate
CID 168577702
tert-butyl 4-[2-cyano-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate
CID 168571853
tert-butyl 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-cyanophenyl]piperazine-1-carboxylate
CID 168613617
tert-butyl 4-[3-chloro-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate
CID 169382917
tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate
CID 166021789
tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate
CID 133285940
2-cyano-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 99770705
tert-butyl 4-[2-cyano-4-fluoro-5-(2-methylprop-1-enyl)phenyl]piperazine-1-carboxylate
CID 167443573
(4-methylpiperazin-1-yl)-[4-[(phenylhydrazinylidene)methyl]phenyl]methanone
CID 169383570
tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate
CID 124502961
tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane
CID 170576680
tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate
CID 164687506

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-cyano-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate (CID 169384001) is tert-butyl 4-[2-cyano-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-cyano-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-cyano-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C=NNc3ccccc3)cc2C#N)CC1.
What is the InChIKey of tert-butyl 4-[2-cyano-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate?
The InChIKey is AFIAMOSSWVUOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-23(2,3)30-22(29)28-13-11-27(12-14-28)21-10-9-18(15-19(21)16-24)17-25-26-20-7-5-4-6-8-20/h4-10,15,17,26H,11-14H2,1-3H3.
What are the key properties of tert-butyl 4-[2-cyano-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-cyano-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 169384001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).