(E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]prop-2-enamide

C22H23N3O4 — CID 29220744

IUPAC(E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(N)=O)ccc1OCC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C22H23N3O4/c1-13-7-14(2)21(15(3)8-13)25-20(26)12-29-18-6-5-16(10-19(18)28-4)9-17(11-23)22(24)27/h5-10H,12H2,1-4H3,(H2,24,27)(H,25,26)/b17-9+
InChIKeyCPALQLPPSUJLRC-RQZCQDPDSA-N
MW393.44 g/mol
LogP3.03
Rot. Bonds7

About (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]prop-2-enamide

(E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]prop-2-enamide (PubChem CID 29220744) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]prop-2-enamide
PubChem CID29220744
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(N)=O)ccc1OCC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C22H23N3O4/c1-13-7-14(2)21(15(3)8-13)25-20(26)12-29-18-6-5-16(10-19(18)28-4)9-17(11-23)22(24)27/h5-10H,12H2,1-4H3,(H2,24,27)(H,25,26)/b17-9+
InChIKeyCPALQLPPSUJLRC-RQZCQDPDSA-N
XLogP3.03
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.03
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'}

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Related Compounds

2-cyano-3-[3-methoxy-4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 3124739
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 7695867
2-[4-[(E)-hydroxyiminomethyl]-2-methoxyphenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 6903754
ethyl 2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate
CID 1120225
ethyl 2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate
CID 1110154
(Z)-2-cyano-3-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126050808
2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 3589119
(E)-N-(2-chloro-4,6-dimethylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19174205
2-[4-(2,2-dicyanoethenyl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 783087
2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 4517064
(E)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-phenylprop-2-enamide
CID 126274192
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126012821

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]prop-2-enamide (CID 29220744) is (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]prop-2-enamide is COc1cc(/C=C(\C#N)C(N)=O)ccc1OCC(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]prop-2-enamide?
The InChIKey is CPALQLPPSUJLRC-RQZCQDPDSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-13-7-14(2)21(15(3)8-13)25-20(26)12-29-18-6-5-16(10-19(18)28-4)9-17(11-23)22(24)27/h5-10H,12H2,1-4H3,(H2,24,27)(H,25,26)/b17-9+.
What are the key properties of (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]prop-2-enamide?
(E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]prop-2-enamide has a molecular weight of 393.44 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 29220744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).