benzyl 4-[4-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate

C24H22N6O2 — CID 168608705

IUPACbenzyl 4-[4-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate
SMILESN#CC(C#N)=C(C#N)Nc1ccc(NC2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C24H22N6O2/c25-14-19(15-26)23(16-27)29-21-8-6-20(7-9-21)28-22-10-12-30(13-11-22)24(31)32-17-18-4-2-1-3-5-18/h1-9,22,28-29H,10-13,17H2
InChIKeyASGAUJSSYHCLGX-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.14
Rot. Bonds6

About benzyl 4-[4-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate

benzyl 4-[4-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate (PubChem CID 168608705) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is benzyl 4-[4-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate
PubChem CID168608705
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Namebenzyl 4-[4-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate
SMILESN#CC(C#N)=C(C#N)Nc1ccc(NC2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C24H22N6O2/c25-14-19(15-26)23(16-27)29-21-8-6-20(7-9-21)28-22-10-12-30(13-11-22)24(31)32-17-18-4-2-1-3-5-18/h1-9,22,28-29H,10-13,17H2
InChIKeyASGAUJSSYHCLGX-UHFFFAOYSA-N
XLogP4.14
TPSA124.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.14
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

benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263
benzyl 4-[(4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365789
ethyl 4-[4-(cyanomethyl)anilino]piperidine-1-carboxylate
CID 43786390
ethyl 4-[4-(methoxymethyl)anilino]piperidine-1-carboxylate
CID 119050059
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
benzyl 4-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365770
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-ethynylpiperidine-1-carboxylate
CID 126797046
benzyl 4-[3-(difluoromethoxy)anilino]piperidine-1-carboxylate
CID 114280142
benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate
CID 108567498

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate (CID 168608705) is benzyl 4-[4-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate is N#CC(C#N)=C(C#N)Nc1ccc(NC2CCN(C(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of benzyl 4-[4-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate?
The InChIKey is ASGAUJSSYHCLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c25-14-19(15-26)23(16-27)29-21-8-6-20(7-9-21)28-22-10-12-30(13-11-22)24(31)32-17-18-4-2-1-3-5-18/h1-9,22,28-29H,10-13,17H2.
What are the key properties of benzyl 4-[4-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate?
benzyl 4-[4-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate has a molecular weight of 426.48 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 168608705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).