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

C21H22N6O3 — CID 168608486

IUPACtert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccccc2NC(C#N)=C(C#N)C#N)CC1
InChIInChI=1S/C21H22N6O3/c1-21(2,3)30-20(29)27-10-8-26(9-11-27)19(28)16-6-4-5-7-17(16)25-18(14-24)15(12-22)13-23/h4-7,25H,8-11H2,1-3H3
InChIKeyNOSJQLACYGNIFA-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.62
Rot. Bonds3

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

tert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate (PubChem CID 168608486) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is tert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate
PubChem CID168608486
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Nametert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccccc2NC(C#N)=C(C#N)C#N)CC1
InChIInChI=1S/C21H22N6O3/c1-21(2,3)30-20(29)27-10-8-26(9-11-27)19(28)16-6-4-5-7-17(16)25-18(14-24)15(12-22)13-23/h4-7,25H,8-11H2,1-3H3
InChIKeyNOSJQLACYGNIFA-UHFFFAOYSA-N
XLogP2.62
TPSA133.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methylpiperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607156
tert-butyl 4-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 55698240
tert-butyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate
CID 172978043
tert-butyl 3-[2-(1,2,2-tricyanoethenylamino)phenoxy]pyrrolidine-1-carboxylate
CID 168608751
ethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311910
tert-butyl 4-(2-isocyanatobenzoyl)piperazine-1-carboxylate
CID 169353901
tert-butyl 4-[2-[(2,6-dioxopiperidin-3-yl)amino]benzoyl]piperazine-1-carboxylate
CID 177301521
tert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate
CID 168608847
tert-butyl 4-[(2-ethoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110428314
tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate
CID 38152114
tert-butyl 3-[2-fluoro-6-(1,2,2-tricyanoethenylamino)phenoxy]pyrrolidine-1-carboxylate
CID 168608750
aziridin-1-yl-[2-(methylamino)phenyl]methanone
CID 165349679

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate (CID 168608486) is tert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccccc2NC(C#N)=C(C#N)C#N)CC1.
What is the InChIKey of tert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate?
The InChIKey is NOSJQLACYGNIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-21(2,3)30-20(29)27-10-8-26(9-11-27)19(28)16-6-4-5-7-17(16)25-18(14-24)15(12-22)13-23/h4-7,25H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate has a molecular weight of 406.45 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 168608486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).