(Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide

C22H21BrN4O5 — CID 126239336

IUPAC(Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H21BrN4O5/c1-3-31-18-10-14(8-15(11-24)21(29)27-22(25)30)9-17(23)20(18)32-12-19(28)26-16-6-4-13(2)5-7-16/h4-10H,3,12H2,1-2H3,(H,26,28)(H3,25,27,29,30)/b15-8-
InChIKeyQZSYORUDTSDVLI-NVNXTCNLSA-N
MW501.34 g/mol
LogP3.28
Rot. Bonds8

About (Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide

(Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide (PubChem CID 126239336) has the molecular formula C22H21BrN4O5 and a molecular weight of 501.34 g/mol. Its IUPAC name is (Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
PubChem CID126239336
Molecular FormulaC22H21BrN4O5
Molecular Weight501.34 g/mol
Exact Mass500.07
IUPAC Name(Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H21BrN4O5/c1-3-31-18-10-14(8-15(11-24)21(29)27-22(25)30)9-17(23)20(18)32-12-19(28)26-16-6-4-13(2)5-7-16/h4-10H,3,12H2,1-2H3,(H,26,28)(H3,25,27,29,30)/b15-8-
InChIKeyQZSYORUDTSDVLI-NVNXTCNLSA-N
XLogP3.28
TPSA143.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.34
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-carbamoyl-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

(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126051303
(E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126229838
(Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126241639
(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126060246
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126055793
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126232981
(Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 94848872
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 39974044
(E)-3-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126231778
(Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126257121
2-[2-bromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126375914
ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19580236

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide (CID 126239336) is (Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of (Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
The InChIKey is QZSYORUDTSDVLI-NVNXTCNLSA-N. The full InChI is InChI=1S/C22H21BrN4O5/c1-3-31-18-10-14(8-15(11-24)21(29)27-22(25)30)9-17(23)20(18)32-12-19(28)26-16-6-4-13(2)5-7-16/h4-10H,3,12H2,1-2H3,(H,26,28)(H3,25,27,29,30)/b15-8-.
What are the key properties of (Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
(Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide has a molecular weight of 501.34 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 126239336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).