ethyl 1-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperidine-4-carboxylate

C18H19Cl2N3O3 — CID 108825411

IUPACethyl 1-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C=C(/C#N)C(=O)Nc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C18H19Cl2N3O3/c1-2-26-18(25)12-5-7-23(8-6-12)11-13(10-21)17(24)22-16-9-14(19)3-4-15(16)20/h3-4,9,11-12H,2,5-8H2,1H3,(H,22,24)/b13-11-
InChIKeyLFZPQTWHYMGEJJ-QBFSEMIESA-N
MW396.27 g/mol
LogP3.61
Rot. Bonds5

About ethyl 1-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperidine-4-carboxylate

ethyl 1-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperidine-4-carboxylate (PubChem CID 108825411) has the molecular formula C18H19Cl2N3O3 and a molecular weight of 396.27 g/mol. Its IUPAC name is ethyl 1-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperidine-4-carboxylate
PubChem CID108825411
Molecular FormulaC18H19Cl2N3O3
Molecular Weight396.27 g/mol
Exact Mass395.08
IUPAC Nameethyl 1-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C=C(/C#N)C(=O)Nc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C18H19Cl2N3O3/c1-2-26-18(25)12-5-7-23(8-6-12)11-13(10-21)17(24)22-16-9-14(19)3-4-15(16)20/h3-4,9,11-12H,2,5-8H2,1H3,(H,22,24)/b13-11-
InChIKeyLFZPQTWHYMGEJJ-QBFSEMIESA-N
XLogP3.61
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 1-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108825682
ethyl 1-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 22695890
ethyl 1-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108850047
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-ethylpiperazin-1-yl)prop-2-enamide
CID 108825604
ethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108856633
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-morpholin-4-ylprop-2-enamide
CID 108825445
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-piperazin-1-ylprop-2-enamide
CID 108825381
ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108854395
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825493
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108825640
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825732
ethyl 1-[(Z)-2-cyano-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108858243

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperidine-4-carboxylate (CID 108825411) is ethyl 1-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C=C(/C#N)C(=O)Nc2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of ethyl 1-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperidine-4-carboxylate?
The InChIKey is LFZPQTWHYMGEJJ-QBFSEMIESA-N. The full InChI is InChI=1S/C18H19Cl2N3O3/c1-2-26-18(25)12-5-7-23(8-6-12)11-13(10-21)17(24)22-16-9-14(19)3-4-15(16)20/h3-4,9,11-12H,2,5-8H2,1H3,(H,22,24)/b13-11-.
What are the key properties of ethyl 1-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperidine-4-carboxylate?
ethyl 1-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperidine-4-carboxylate has a molecular weight of 396.27 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperidine-4-carboxylate is sourced from PubChem (CID 108825411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).