(E)-N-benzyl-2-cyano-3-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide

C27H25N3O3 — CID 126276088

IUPAC(E)-N-benzyl-2-cyano-3-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCc1ccc(C)c(NC(=O)COc2cccc(/C=C(\C#N)C(=O)NCc3ccccc3)c2)c1
InChIInChI=1S/C27H25N3O3/c1-19-11-12-20(2)25(13-19)30-26(31)18-33-24-10-6-9-22(15-24)14-23(16-28)27(32)29-17-21-7-4-3-5-8-21/h3-15H,17-18H2,1-2H3,(H,29,32)(H,30,31)/b23-14+
InChIKeyBDKVUGDVROLEBZ-OEAKJJBVSA-N
MW439.52 g/mol
LogP4.54
Rot. Bonds8

About (E)-N-benzyl-2-cyano-3-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide

(E)-N-benzyl-2-cyano-3-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 126276088) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
PubChem CID126276088
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name(E)-N-benzyl-2-cyano-3-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCc1ccc(C)c(NC(=O)COc2cccc(/C=C(\C#N)C(=O)NCc3ccccc3)c2)c1
InChIInChI=1S/C27H25N3O3/c1-19-11-12-20(2)25(13-19)30-26(31)18-33-24-10-6-9-22(15-24)14-23(16-28)27(32)29-17-21-7-4-3-5-8-21/h3-15H,17-18H2,1-2H3,(H,29,32)(H,30,31)/b23-14+
InChIKeyBDKVUGDVROLEBZ-OEAKJJBVSA-N
XLogP4.54
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.54
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)-3-[3-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide
CID 126273579
(E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126255077
(E)-N-benzyl-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126266541
N-benzyl-3-[2-(2,5-dimethylanilino)-2-oxoethoxy]benzamide
CID 9253155
(Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126012692
(Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 126013930
(E)-N-benzyl-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126278864
2-cyano-3-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
CID 5041336
(E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide
CID 7459694
(Z)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
CID 126382021
(E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126261027
(E)-3-[3-bromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126274075

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 126276088) is (E)-N-benzyl-2-cyano-3-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is Cc1ccc(C)c(NC(=O)COc2cccc(/C=C(\C#N)C(=O)NCc3ccccc3)c2)c1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The InChIKey is BDKVUGDVROLEBZ-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-19-11-12-20(2)25(13-19)30-26(31)18-33-24-10-6-9-22(15-24)14-23(16-28)27(32)29-17-21-7-4-3-5-8-21/h3-15H,17-18H2,1-2H3,(H,29,32)(H,30,31)/b23-14+.
What are the key properties of (E)-N-benzyl-2-cyano-3-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
(E)-N-benzyl-2-cyano-3-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide has a molecular weight of 439.52 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126276088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).