ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]benzoyl]piperidine-3-carboxylate

C18H19N5O3 — CID 169340182

IUPACethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccccc2NN=C(C#N)C#N)C1
InChIInChI=1S/C18H19N5O3/c1-2-26-18(25)13-6-5-9-23(12-13)17(24)15-7-3-4-8-16(15)22-21-14(10-19)11-20/h3-4,7-8,13,22H,2,5-6,9,12H2,1H3
InChIKeyPZKNISMRHDZZGO-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.92
Rot. Bonds5

About ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]benzoyl]piperidine-3-carboxylate

ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]benzoyl]piperidine-3-carboxylate (PubChem CID 169340182) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]benzoyl]piperidine-3-carboxylate
PubChem CID169340182
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Nameethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccccc2NN=C(C#N)C#N)C1
InChIInChI=1S/C18H19N5O3/c1-2-26-18(25)13-6-5-9-23(12-13)17(24)15-7-3-4-8-16(15)22-21-14(10-19)11-20/h3-4,7-8,13,22H,2,5-6,9,12H2,1H3
InChIKeyPZKNISMRHDZZGO-UHFFFAOYSA-N
XLogP1.92
TPSA118.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.92
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-(methylamino)benzoyl]piperidine-3-carboxylate
CID 61377643
2-[[2-(piperidine-1-carbonyl)phenyl]hydrazinylidene]propanedinitrile
CID 169340413
ethyl 1-[2-(methanesulfonamido)benzoyl]piperidine-3-carboxylate
CID 51163973
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
CID 81338642
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]phenyl]piperidine-4-carboxylate
CID 169342070
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
ethyl 1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperidine-4-carboxylate
CID 172978526
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799
ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate
CID 55526839

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]benzoyl]piperidine-3-carboxylate (CID 169340182) is ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccccc2NN=C(C#N)C#N)C1.
What is the InChIKey of ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]benzoyl]piperidine-3-carboxylate?
The InChIKey is PZKNISMRHDZZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-2-26-18(25)13-6-5-9-23(12-13)17(24)15-7-3-4-8-16(15)22-21-14(10-19)11-20/h3-4,7-8,13,22H,2,5-6,9,12H2,1H3.
What are the key properties of ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]benzoyl]piperidine-3-carboxylate?
ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]benzoyl]piperidine-3-carboxylate has a molecular weight of 353.38 g/mol, XLogP of 1.92, 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]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 169340182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).