3-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

C21H19ClIN3O4 — CID 71947288

IUPAC3-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2C)cc(I)c1OCC(N)=O
InChIInChI=1S/C21H19ClIN3O4/c1-3-29-18-9-13(8-16(23)20(18)30-11-19(25)27)7-14(10-24)21(28)26-17-5-4-15(22)6-12(17)2/h4-9H,3,11H2,1-2H3,(H2,25,27)(H,26,28)
InChIKeyNPBHJUDPMFWHKN-UHFFFAOYSA-N
MW539.76 g/mol
LogP4.06
Rot. Bonds8

About 3-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

3-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (PubChem CID 71947288) has the molecular formula C21H19ClIN3O4 and a molecular weight of 539.76 g/mol. Its IUPAC name is 3-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
PubChem CID71947288
Molecular FormulaC21H19ClIN3O4
Molecular Weight539.76 g/mol
Exact Mass539.01
IUPAC Name3-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2C)cc(I)c1OCC(N)=O
InChIInChI=1S/C21H19ClIN3O4/c1-3-29-18-9-13(8-16(23)20(18)30-11-19(25)27)7-14(10-24)21(28)26-17-5-4-15(22)6-12(17)2/h4-9H,3,11H2,1-2H3,(H2,25,27)(H,26,28)
InChIKeyNPBHJUDPMFWHKN-UHFFFAOYSA-N
XLogP4.06
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.76
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 98078248
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126055938
(E)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126228928
(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enamide
CID 126261510
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 1348202
3-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 1348201
(E)-N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126050039
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 39974044
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]prop-2-enamide
CID 126370412
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide
CID 21229895
methyl 4-[[(Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enoyl]amino]benzoate
CID 126261293
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103850

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of 3-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (CID 71947288) is 3-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for 3-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2C)cc(I)c1OCC(N)=O.
What is the InChIKey of 3-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The InChIKey is NPBHJUDPMFWHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClIN3O4/c1-3-29-18-9-13(8-16(23)20(18)30-11-19(25)27)7-14(10-24)21(28)26-17-5-4-15(22)6-12(17)2/h4-9H,3,11H2,1-2H3,(H2,25,27)(H,26,28).
What are the key properties of 3-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
3-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide has a molecular weight of 539.76 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 71947288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).