tert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)anilino]methyl]piperidine-1-carboxylate

C22H26N6O2 — CID 168608227

IUPACtert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)anilino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2ccc(NC(C#N)=C(C#N)C#N)cc2)C1
InChIInChI=1S/C22H26N6O2/c1-22(2,3)30-21(29)28-10-4-5-16(15-28)14-26-18-6-8-19(9-7-18)27-20(13-25)17(11-23)12-24/h6-9,16,26-27H,4-5,10,14-15H2,1-3H3
InChIKeyIZHFGHUQMCNLMK-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.98
Rot. Bonds5

About tert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)anilino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)anilino]methyl]piperidine-1-carboxylate (PubChem CID 168608227) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is tert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)anilino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)anilino]methyl]piperidine-1-carboxylate
PubChem CID168608227
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Nametert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)anilino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2ccc(NC(C#N)=C(C#N)C#N)cc2)C1
InChIInChI=1S/C22H26N6O2/c1-22(2,3)30-21(29)28-10-4-5-16(15-28)14-26-18-6-8-19(9-7-18)27-20(13-25)17(11-23)12-24/h6-9,16,26-27H,4-5,10,14-15H2,1-3H3
InChIKeyIZHFGHUQMCNLMK-UHFFFAOYSA-N
XLogP3.98
TPSA124.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)phenyl]methylamino]piperidine-1-carboxylate
CID 168608193
tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate
CID 126811170
tert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate
CID 168638386
tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103759145
tert-butyl 3-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759143
tert-butyl 3-[[4-(furan-2-yl)anilino]methyl]piperidine-1-carboxylate
CID 168526338
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl 3-[(4-chloro-3-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103759201
tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355377
tert-butyl 3-[(2,6-dibromoanilino)methyl]piperidine-1-carboxylate
CID 107597491
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl (3R)-3-(propylaminomethyl)piperidine-1-carboxylate
CID 165463661

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)anilino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)anilino]methyl]piperidine-1-carboxylate (CID 168608227) is tert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)anilino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)anilino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)anilino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNc2ccc(NC(C#N)=C(C#N)C#N)cc2)C1.
What is the InChIKey of tert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)anilino]methyl]piperidine-1-carboxylate?
The InChIKey is IZHFGHUQMCNLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-22(2,3)30-21(29)28-10-4-5-16(15-28)14-26-18-6-8-19(9-7-18)27-20(13-25)17(11-23)12-24/h6-9,16,26-27H,4-5,10,14-15H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)anilino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)anilino]methyl]piperidine-1-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)anilino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 168608227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).