ethyl 1-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate

C18H20ClN3O3 — CID 22695890

IUPACethyl 1-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H20ClN3O3/c1-2-25-18(24)13-6-8-22(9-7-13)12-14(11-20)17(23)21-16-5-3-4-15(19)10-16/h3-5,10,12-13H,2,6-9H2,1H3,(H,21,23)/b14-12+
InChIKeyIGCRDJLTOOOOJE-WYMLVPIESA-N
MW361.83 g/mol
LogP2.96
Rot. Bonds5

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

ethyl 1-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate (PubChem CID 22695890) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is ethyl 1-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
PubChem CID22695890
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Nameethyl 1-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H20ClN3O3/c1-2-25-18(24)13-6-8-22(9-7-13)12-14(11-20)17(23)21-16-5-3-4-15(19)10-16/h3-5,10,12-13H,2,6-9H2,1H3,(H,21,23)/b14-12+
InChIKeyIGCRDJLTOOOOJE-WYMLVPIESA-N
XLogP2.96
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.96
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-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108856633
ethyl 1-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108825411
(Z)-N-(3-chlorophenyl)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enamide
CID 47086147
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide
CID 98394768
N-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide
CID 7463196
ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108854395
3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 7463179
ethyl 4-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108856904
ethyl 1-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108850047
1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108856636
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate (CID 22695890) is ethyl 1-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of ethyl 1-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate?
The InChIKey is IGCRDJLTOOOOJE-WYMLVPIESA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-2-25-18(24)13-6-8-22(9-7-13)12-14(11-20)17(23)21-16-5-3-4-15(19)10-16/h3-5,10,12-13H,2,6-9H2,1H3,(H,21,23)/b14-12+.
What are the key properties of ethyl 1-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate?
ethyl 1-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate has a molecular weight of 361.83 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate is sourced from PubChem (CID 22695890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).