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

C19H23ClN4O3 — CID 108839770

IUPACethyl 4-[[(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C=C(/C#N)C(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H23ClN4O3/c1-2-27-19(26)24-9-7-17(8-10-24)22-13-15(11-21)18(25)23-12-14-3-5-16(20)6-4-14/h3-6,13,17,22H,2,7-10,12H2,1H3,(H,23,25)/b15-13-
InChIKeyUUQMMBZQVLILHA-SQFISAMPSA-N
MW390.87 g/mol
LogP2.57
Rot. Bonds6

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

ethyl 4-[[(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate (PubChem CID 108839770) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is ethyl 4-[[(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
PubChem CID108839770
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Nameethyl 4-[[(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C=C(/C#N)C(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H23ClN4O3/c1-2-27-19(26)24-9-7-17(8-10-24)22-13-15(11-21)18(25)23-12-14-3-5-16(20)6-4-14/h3-6,13,17,22H,2,7-10,12H2,1H3,(H,23,25)/b15-13-
InChIKeyUUQMMBZQVLILHA-SQFISAMPSA-N
XLogP2.57
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 52.57
H-Bond Donors ≤ 52
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)-3-[(4-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108833075
ethyl 4-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108843076
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108839703
ethyl 4-[[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108821167
ethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]piperidine-4-carboxylate
CID 44995824
ethyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]piperidine-1-carboxylate
CID 108848294
(Z)-3-(5-chloro-2-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839591
(Z)-3-(4-acetylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839567
ethyl 4-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108832704
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethoxyanilino)prop-2-enamide
CID 108839756
ethyl (E)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoate
CID 2797843

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate (CID 108839770) is ethyl 4-[[(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C=C(/C#N)C(=O)NCc2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 4-[[(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate?
The InChIKey is UUQMMBZQVLILHA-SQFISAMPSA-N. The full InChI is InChI=1S/C19H23ClN4O3/c1-2-27-19(26)24-9-7-17(8-10-24)22-13-15(11-21)18(25)23-12-14-3-5-16(20)6-4-14/h3-6,13,17,22H,2,7-10,12H2,1H3,(H,23,25)/b15-13-.
What are the key properties of ethyl 4-[[(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate?
ethyl 4-[[(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate has a molecular weight of 390.87 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108839770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).