3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide

C27H25N3O3 — CID 4710761

IUPAC3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(NC(=O)C(C#N)=Cc2ccccc2OCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C27H25N3O3/c1-19(2)20-12-14-24(15-13-20)30-27(32)22(17-28)16-21-8-6-7-11-25(21)33-18-26(31)29-23-9-4-3-5-10-23/h3-16,19H,18H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyPMTRQSLNAJPVMY-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.37
Rot. Bonds8

About 3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide

3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 4710761) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID4710761
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(NC(=O)C(C#N)=Cc2ccccc2OCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C27H25N3O3/c1-19(2)20-12-14-24(15-13-20)30-27(32)22(17-28)16-21-8-6-7-11-25(21)33-18-26(31)29-23-9-4-3-5-10-23/h3-16,19H,18H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyPMTRQSLNAJPVMY-UHFFFAOYSA-N
XLogP5.37
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.37
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-[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)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 6089228
(E)-2-cyano-N-(4-methoxyphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126231021
(E)-2-cyano-N-(4-hydroxyphenyl)-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126048686
3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 4710757
(Z)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126381407
(E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide
CID 126061312
(E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126054754
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126229021
(Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126259892
2-cyano-3-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 4661995

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of 3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide (CID 4710761) is 3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for 3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for 3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(NC(=O)C(C#N)=Cc2ccccc2OCC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is PMTRQSLNAJPVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-19(2)20-12-14-24(15-13-20)30-27(32)22(17-28)16-21-8-6-7-11-25(21)33-18-26(31)29-23-9-4-3-5-10-23/h3-16,19H,18H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of 3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide?
3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 439.52 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 4710761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).