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

C21H28N4O5 — CID 108847216

IUPACethyl 4-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C=C(/C#N)C(=O)NC(C)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C21H28N4O5/c1-5-30-21(27)25-10-8-24(9-11-25)14-17(13-22)20(26)23-15(2)16-6-7-18(28-3)19(12-16)29-4/h6-7,12,14-15H,5,8-11H2,1-4H3,(H,23,26)/b17-14-
InChIKeyQSUGFMYXPNEZDL-VKAVYKQESA-N
MW416.48 g/mol
LogP2.06
Rot. Bonds7

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

ethyl 4-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate (PubChem CID 108847216) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is ethyl 4-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate
PubChem CID108847216
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Nameethyl 4-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C=C(/C#N)C(=O)NC(C)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C21H28N4O5/c1-5-30-21(27)25-10-8-24(9-11-25)14-17(13-22)20(26)23-15(2)16-6-7-18(28-3)19(12-16)29-4/h6-7,12,14-15H,5,8-11H2,1-4H3,(H,23,26)/b17-14-
InChIKeyQSUGFMYXPNEZDL-VKAVYKQESA-N
XLogP2.06
TPSA104.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-piperidin-1-ylprop-2-enamide
CID 108847029
1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108847185
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847266
ethyl 4-[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108836454
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108846964
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847176
methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]piperazine-1-carboxylate
CID 108849133
(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847345
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(ethylamino)prop-2-enamide
CID 108847059
(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108846955
(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847406
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848480

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate (CID 108847216) is ethyl 4-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C=C(/C#N)C(=O)NC(C)c2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of ethyl 4-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The InChIKey is QSUGFMYXPNEZDL-VKAVYKQESA-N. The full InChI is InChI=1S/C21H28N4O5/c1-5-30-21(27)25-10-8-24(9-11-25)14-17(13-22)20(26)23-15(2)16-6-7-18(28-3)19(12-16)29-4/h6-7,12,14-15H,5,8-11H2,1-4H3,(H,23,26)/b17-14-.
What are the key properties of ethyl 4-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate?
ethyl 4-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 108847216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).