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

C20H23N3O4 — CID 108856633

IUPACethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C=C(/C#N)C(=O)Nc2cccc(C(C)=O)c2)CC1
InChIInChI=1S/C20H23N3O4/c1-3-27-20(26)15-7-9-23(10-8-15)13-17(12-21)19(25)22-18-6-4-5-16(11-18)14(2)24/h4-6,11,13,15H,3,7-10H2,1-2H3,(H,22,25)/b17-13-
InChIKeyMCJMUJJUUVDRKM-LGMDPLHJSA-N
MW369.42 g/mol
LogP2.51
Rot. Bonds6

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

ethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate (PubChem CID 108856633) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is ethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
PubChem CID108856633
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Nameethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C=C(/C#N)C(=O)Nc2cccc(C(C)=O)c2)CC1
InChIInChI=1S/C20H23N3O4/c1-3-27-20(26)15-7-9-23(10-8-15)13-17(12-21)19(25)22-18-6-4-5-16(11-18)14(2)24/h4-6,11,13,15H,3,7-10H2,1-2H3,(H,22,25)/b17-13-
InChIKeyMCJMUJJUUVDRKM-LGMDPLHJSA-N
XLogP2.51
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 22695890
ethyl 4-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108856904
1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108856636
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 108856716
ethyl 1-[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108856378
ethyl 1-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108825411
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108856953
3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816202
(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide
CID 108856881
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide
CID 108858500
ethyl 4-[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108817107
ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108854395

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate (CID 108856633) is ethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C=C(/C#N)C(=O)Nc2cccc(C(C)=O)c2)CC1.
What is the InChIKey of ethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate?
The InChIKey is MCJMUJJUUVDRKM-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-3-27-20(26)15-7-9-23(10-8-15)13-17(12-21)19(25)22-18-6-4-5-16(11-18)14(2)24/h4-6,11,13,15H,3,7-10H2,1-2H3,(H,22,25)/b17-13-.
What are the key properties of ethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate?
ethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate is sourced from PubChem (CID 108856633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).