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

C17H18Cl2N4O3 — CID 108825682

IUPACethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C=C(/C#N)C(=O)Nc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C17H18Cl2N4O3/c1-2-26-17(25)23-7-5-22(6-8-23)11-12(10-20)16(24)21-15-9-13(18)3-4-14(15)19/h3-4,9,11H,2,5-8H2,1H3,(H,21,24)/b12-11-
InChIKeyWNFKRGJWPYYGCO-QXMHVHEDSA-N
MW397.26 g/mol
LogP3.11
Rot. Bonds4

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

ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate (PubChem CID 108825682) has the molecular formula C17H18Cl2N4O3 and a molecular weight of 397.26 g/mol. Its IUPAC name is ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
PubChem CID108825682
Molecular FormulaC17H18Cl2N4O3
Molecular Weight397.26 g/mol
Exact Mass396.08
IUPAC Nameethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C=C(/C#N)C(=O)Nc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C17H18Cl2N4O3/c1-2-26-17(25)23-7-5-22(6-8-23)11-12(10-20)16(24)21-15-9-13(18)3-4-14(15)19/h3-4,9,11H,2,5-8H2,1H3,(H,21,24)/b12-11-
InChIKeyWNFKRGJWPYYGCO-QXMHVHEDSA-N
XLogP3.11
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 53.11
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 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-ethylpiperazin-1-yl)prop-2-enamide
CID 108825604
ethyl 1-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108825411
ethyl 4-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108859140
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-piperazin-1-ylprop-2-enamide
CID 108825381
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-morpholin-4-ylprop-2-enamide
CID 108825445
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825493
ethyl 4-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108817479
(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 4-[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108817107
ethyl 4-[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108856531
ethyl 4-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108856904

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate (CID 108825682) is ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C=C(/C#N)C(=O)Nc2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The InChIKey is WNFKRGJWPYYGCO-QXMHVHEDSA-N. The full InChI is InChI=1S/C17H18Cl2N4O3/c1-2-26-17(25)23-7-5-22(6-8-23)11-12(10-20)16(24)21-15-9-13(18)3-4-14(15)19/h3-4,9,11H,2,5-8H2,1H3,(H,21,24)/b12-11-.
What are the key properties of ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate?
ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate has a molecular weight of 397.26 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 108825682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).