(E)-3-[3-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide

C25H21N3O3 — CID 126273579

IUPAC(E)-3-[3-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1cccc(OCC(=O)Nc2ccccc2)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C25H21N3O3/c26-16-21(25(30)27-17-19-8-3-1-4-9-19)14-20-10-7-13-23(15-20)31-18-24(29)28-22-11-5-2-6-12-22/h1-15H,17-18H2,(H,27,30)(H,28,29)/b21-14+
InChIKeyUODBFSCYXYZLSB-KGENOOAVSA-N
MW411.46 g/mol
LogP3.93
Rot. Bonds8

About (E)-3-[3-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide

(E)-3-[3-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide (PubChem CID 126273579) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is (E)-3-[3-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide
PubChem CID126273579
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name(E)-3-[3-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1cccc(OCC(=O)Nc2ccccc2)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C25H21N3O3/c26-16-21(25(30)27-17-19-8-3-1-4-9-19)14-20-10-7-13-23(15-20)31-18-24(29)28-22-11-5-2-6-12-22/h1-15H,17-18H2,(H,27,30)(H,28,29)/b21-14+
InChIKeyUODBFSCYXYZLSB-KGENOOAVSA-N
XLogP3.93
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.93
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)-N-benzyl-2-cyano-3-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126276088
(Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 126013930
(E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide
CID 126061312
N-benzyl-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 3958145
(E)-N-benzyl-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
CID 6512183
(Z)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126235463
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126232921
(E)-N-benzyl-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126266541
(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 126232859
2-cyano-3-[3-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 3284488
methyl 4-[[(Z)-2-cyano-3-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126226567
(E)-2-cyano-3-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 6186093

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[3-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide (CID 126273579) is (E)-3-[3-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[3-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[3-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide is N#C/C(=C\c1cccc(OCC(=O)Nc2ccccc2)c1)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-3-[3-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide?
The InChIKey is UODBFSCYXYZLSB-KGENOOAVSA-N. The full InChI is InChI=1S/C25H21N3O3/c26-16-21(25(30)27-17-19-8-3-1-4-9-19)14-20-10-7-13-23(15-20)31-18-24(29)28-22-11-5-2-6-12-22/h1-15H,17-18H2,(H,27,30)(H,28,29)/b21-14+.
What are the key properties of (E)-3-[3-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide?
(E)-3-[3-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide has a molecular weight of 411.46 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 126273579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).