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

C25H21N3O3 — CID 126061312

IUPAC(E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccccc1OCC(=O)Nc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C25H21N3O3/c26-16-21(25(30)27-17-19-9-3-1-4-10-19)15-20-11-7-8-14-23(20)31-18-24(29)28-22-12-5-2-6-13-22/h1-15H,17-18H2,(H,27,30)(H,28,29)/b21-15+
InChIKeyHETGRTHYXYJDCQ-RCCKNPSSSA-N
MW411.46 g/mol
LogP3.93
Rot. Bonds8

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

(E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide (PubChem CID 126061312) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is (E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide
PubChem CID126061312
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name(E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccccc1OCC(=O)Nc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C25H21N3O3/c26-16-21(25(30)27-17-19-9-3-1-4-10-19)15-20-11-7-8-14-23(20)31-18-24(29)28-22-12-5-2-6-13-22/h1-15H,17-18H2,(H,27,30)(H,28,29)/b21-15+
InChIKeyHETGRTHYXYJDCQ-RCCKNPSSSA-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-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126268791
(E)-N-benzyl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19206673
(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
(E)-3-[3-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide
CID 126273579
3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 4710761
(Z)-N-benzyl-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 2351623
(E)-N-benzyl-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
CID 6512183
(E)-N-benzyl-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126376176
(E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126273804
(E)-2-cyano-N-(4-methoxyphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126231021
(E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 6089228

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide (CID 126061312) is (E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide is N#C/C(=C\c1ccccc1OCC(=O)Nc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide?
The InChIKey is HETGRTHYXYJDCQ-RCCKNPSSSA-N. The full InChI is InChI=1S/C25H21N3O3/c26-16-21(25(30)27-17-19-9-3-1-4-10-19)15-20-11-7-8-14-23(20)31-18-24(29)28-22-12-5-2-6-13-22/h1-15H,17-18H2,(H,27,30)(H,28,29)/b21-15+.
What are the key properties of (E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide?
(E)-3-[2-(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-[2-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 126061312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).