[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate

C19H20INO6 — CID 55313416

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(I)o2)cc1OC
InChIInChI=1S/C19H20INO6/c1-24-15-6-3-13(11-16(15)25-2)9-10-21-18(22)12-26-19(23)8-5-14-4-7-17(20)27-14/h3-8,11H,9-10,12H2,1-2H3,(H,21,22)/b8-5+
InChIKeyXMMABUHPGRPTGV-VMPITWQZSA-N
MW485.27 g/mol
LogP2.82
Rot. Bonds9

About [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (PubChem CID 55313416) has the molecular formula C19H20INO6 and a molecular weight of 485.27 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
PubChem CID55313416
Molecular FormulaC19H20INO6
Molecular Weight485.27 g/mol
Exact Mass485.03
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(I)o2)cc1OC
InChIInChI=1S/C19H20INO6/c1-24-15-6-3-13(11-16(15)25-2)9-10-21-18(22)12-26-19(23)8-5-14-4-7-17(20)27-14/h3-8,11H,9-10,12H2,1-2H3,(H,21,22)/b8-5+
InChIKeyXMMABUHPGRPTGV-VMPITWQZSA-N
XLogP2.82
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.27
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823318
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766460
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 41070506
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55397100
cis-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020724
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 2607192
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 16596126
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253446
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556389

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (CID 55313416) is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is COc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(I)o2)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The InChIKey is XMMABUHPGRPTGV-VMPITWQZSA-N. The full InChI is InChI=1S/C19H20INO6/c1-24-15-6-3-13(11-16(15)25-2)9-10-21-18(22)12-26-19(23)8-5-14-4-7-17(20)27-14/h3-8,11H,9-10,12H2,1-2H3,(H,21,22)/b8-5+.
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate has a molecular weight of 485.27 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 55313416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).