(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide

C27H25N3O3 — CID 126229021

IUPAC(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCc1ccc(NC(=O)COc2ccccc2/C=C(\C#N)C(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C27H25N3O3/c1-18-11-13-23(14-12-18)29-26(31)17-33-25-10-5-4-8-21(25)15-22(16-28)27(32)30-24-9-6-7-19(2)20(24)3/h4-15H,17H2,1-3H3,(H,29,31)(H,30,32)/b22-15+
InChIKeyDEMSASBZMDXECM-PXLXIMEGSA-N
MW439.52 g/mol
LogP5.18
Rot. Bonds7

About (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide

(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 126229021) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
PubChem CID126229021
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCc1ccc(NC(=O)COc2ccccc2/C=C(\C#N)C(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C27H25N3O3/c1-18-11-13-23(14-12-18)29-26(31)17-33-25-10-5-4-8-21(25)15-22(16-28)27(32)30-24-9-6-7-19(2)20(24)3/h4-15H,17H2,1-3H3,(H,29,31)(H,30,32)/b22-15+
InChIKeyDEMSASBZMDXECM-PXLXIMEGSA-N
XLogP5.18
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(E)-2-cyano-3-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126257138
(E)-3-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126050464
(E)-2-cyano-N-(4-methoxyphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126231021
(E)-N-benzyl-2-cyano-3-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126268791
(E)-2-cyano-3-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126263051
(E)-3-[5-chloro-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 126273717
(E)-2-cyano-N-(4-hydroxyphenyl)-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126048686
(Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126259892
(Z)-2-cyano-3-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126275191
(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126231268
(E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126053567
2-cyano-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 3402415

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 126229021) is (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is Cc1ccc(NC(=O)COc2ccccc2/C=C(\C#N)C(=O)Nc2cccc(C)c2C)cc1.
What is the InChIKey of (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The InChIKey is DEMSASBZMDXECM-PXLXIMEGSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-18-11-13-23(14-12-18)29-26(31)17-33-25-10-5-4-8-21(25)15-22(16-28)27(32)30-24-9-6-7-19(2)20(24)3/h4-15H,17H2,1-3H3,(H,29,31)(H,30,32)/b22-15+.
What are the key properties of (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide has a molecular weight of 439.52 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126229021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).