ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]phenyl]piperidine-4-carboxylate

C17H19N5O2 — CID 169342070

IUPACethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccccc2NN=C(C#N)C#N)CC1
InChIInChI=1S/C17H19N5O2/c1-2-24-17(23)13-7-9-22(10-8-13)16-6-4-3-5-15(16)21-20-14(11-18)12-19/h3-6,13,21H,2,7-10H2,1H3
InChIKeyXRHYSDUOXDYUGW-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.28
Rot. Bonds5

About ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]phenyl]piperidine-4-carboxylate

ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]phenyl]piperidine-4-carboxylate (PubChem CID 169342070) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]phenyl]piperidine-4-carboxylate
PubChem CID169342070
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Nameethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccccc2NN=C(C#N)C#N)CC1
InChIInChI=1S/C17H19N5O2/c1-2-24-17(23)13-7-9-22(10-8-13)16-6-4-3-5-15(16)21-20-14(11-18)12-19/h3-6,13,21H,2,7-10H2,1H3
InChIKeyXRHYSDUOXDYUGW-UHFFFAOYSA-N
XLogP2.28
TPSA101.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]benzoyl]piperidine-3-carboxylate
CID 169340182
ethyl 1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperidine-4-carboxylate
CID 172978526
ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate
CID 107926994
ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate
CID 22227900
ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]piperidine-4-carboxylate
CID 168606075
ethyl 1-(2-cyano-5-fluorophenyl)piperidine-4-carboxylate
CID 171316298
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-4-carboxylate
CID 63083153
ethyl 1-(3-fluoro-2-isocyanatophenyl)piperidine-4-carboxylate
CID 169354870
ethyl 1-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenyl]piperidine-4-carboxylate
CID 169363557
ethyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 43180301
ethyl 1-[(2-hydroxyphenyl)carbamoyl]piperidine-4-carboxylate
CID 108871379
ethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate
CID 171316300

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]phenyl]piperidine-4-carboxylate (CID 169342070) is ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccccc2NN=C(C#N)C#N)CC1.
What is the InChIKey of ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]phenyl]piperidine-4-carboxylate?
The InChIKey is XRHYSDUOXDYUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-2-24-17(23)13-7-9-22(10-8-13)16-6-4-3-5-15(16)21-20-14(11-18)12-19/h3-6,13,21H,2,7-10H2,1H3.
What are the key properties of ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]phenyl]piperidine-4-carboxylate?
ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]phenyl]piperidine-4-carboxylate has a molecular weight of 325.37 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 169342070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).