tert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate

C22H26N6O2 — CID 168608847

IUPACtert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCc2ccc(NC(C#N)=C(C#N)C#N)cc2)CC1
InChIInChI=1S/C22H26N6O2/c1-22(2,3)30-21(29)28-12-10-27(11-13-28)9-8-17-4-6-19(7-5-17)26-20(16-25)18(14-23)15-24/h4-7,26H,8-13H2,1-3H3
InChIKeyYFLKAOONPGDDJN-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.02
Rot. Bonds5

About tert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate (PubChem CID 168608847) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate
PubChem CID168608847
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Nametert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCc2ccc(NC(C#N)=C(C#N)C#N)cc2)CC1
InChIInChI=1S/C22H26N6O2/c1-22(2,3)30-21(29)28-12-10-27(11-13-28)9-8-17-4-6-19(7-5-17)26-20(16-25)18(14-23)15-24/h4-7,26H,8-13H2,1-3H3
InChIKeyYFLKAOONPGDDJN-UHFFFAOYSA-N
XLogP3.02
TPSA116.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate
CID 169340063
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-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-(1,2,2-tricyanoethenylamino)phenyl]methylamino]piperidine-1-carboxylate
CID 168608193
tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate
CID 78903599
tert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)anilino]methyl]piperidine-1-carboxylate
CID 168608227
tert-butyl 4-[(4-butylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate
CID 59143338
tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate
CID 52579913
2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609116
tert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate
CID 168608486
tert-butyl 4-[2-(3-bromo-4-chlorophenyl)ethyl]piperazine-1-carboxylate
CID 135387519

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate (CID 168608847) is tert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCc2ccc(NC(C#N)=C(C#N)C#N)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate?
The InChIKey is YFLKAOONPGDDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-22(2,3)30-21(29)28-12-10-27(11-13-28)9-8-17-4-6-19(7-5-17)26-20(16-25)18(14-23)15-24/h4-7,26H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 3.02, 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-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 168608847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).