3-(4-acetamidophenyl)-N-[4-(4-cyanophenoxy)-2-methylphenyl]prop-2-enamide

C25H21N3O3 — CID 76869742

IUPAC3-(4-acetamidophenyl)-N-[4-(4-cyanophenoxy)-2-methylphenyl]prop-2-enamide
SMILESCC(=O)Nc1ccc(C=CC(=O)Nc2ccc(Oc3ccc(C#N)cc3)cc2C)cc1
InChIInChI=1S/C25H21N3O3/c1-17-15-23(31-22-10-5-20(16-26)6-11-22)12-13-24(17)28-25(30)14-7-19-3-8-21(9-4-19)27-18(2)29/h3-15H,1-2H3,(H,27,29)(H,28,30)
InChIKeyCZWQOAYAJGEQGE-UHFFFAOYSA-N
MW411.46 g/mol
LogP5.27
Rot. Bonds6

About 3-(4-acetamidophenyl)-N-[4-(4-cyanophenoxy)-2-methylphenyl]prop-2-enamide

3-(4-acetamidophenyl)-N-[4-(4-cyanophenoxy)-2-methylphenyl]prop-2-enamide (PubChem CID 76869742) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-(4-acetamidophenyl)-N-[4-(4-cyanophenoxy)-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-acetamidophenyl)-N-[4-(4-cyanophenoxy)-2-methylphenyl]prop-2-enamide
PubChem CID76869742
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name3-(4-acetamidophenyl)-N-[4-(4-cyanophenoxy)-2-methylphenyl]prop-2-enamide
SMILESCC(=O)Nc1ccc(C=CC(=O)Nc2ccc(Oc3ccc(C#N)cc3)cc2C)cc1
InChIInChI=1S/C25H21N3O3/c1-17-15-23(31-22-10-5-20(16-26)6-11-22)12-13-24(17)28-25(30)14-7-19-3-8-21(9-4-19)27-18(2)29/h3-15H,1-2H3,(H,27,29)(H,28,30)
InChIKeyCZWQOAYAJGEQGE-UHFFFAOYSA-N
XLogP5.27
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4-cyanophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 917674
(E)-3-(4-cyanophenyl)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 134131212
(E)-3-(4-cyanophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 24635317
(E)-3-(4-cyanophenyl)-N-(3,5-dimethoxyphenyl)prop-2-enamide
CID 9096818
(E)-3-(4-acetamidophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 31252704
3-(4-fluorophenyl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)prop-2-enamide
CID 78905878
(E)-N-(2,4-dimethylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 969096
(E)-3-(4-methylphenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 898659
(E)-3-(4-cyanophenyl)-N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]prop-2-enamide
CID 26852058
(E)-N-(4-acetamidophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 7731956
(E)-3-[4-(cyanomethoxy)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 26593794
N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
CID 51142297

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamidophenyl)-N-[4-(4-cyanophenoxy)-2-methylphenyl]prop-2-enamide?
The IUPAC name of 3-(4-acetamidophenyl)-N-[4-(4-cyanophenoxy)-2-methylphenyl]prop-2-enamide (CID 76869742) is 3-(4-acetamidophenyl)-N-[4-(4-cyanophenoxy)-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for 3-(4-acetamidophenyl)-N-[4-(4-cyanophenoxy)-2-methylphenyl]prop-2-enamide?
The canonical SMILES for 3-(4-acetamidophenyl)-N-[4-(4-cyanophenoxy)-2-methylphenyl]prop-2-enamide is CC(=O)Nc1ccc(C=CC(=O)Nc2ccc(Oc3ccc(C#N)cc3)cc2C)cc1.
What is the InChIKey of 3-(4-acetamidophenyl)-N-[4-(4-cyanophenoxy)-2-methylphenyl]prop-2-enamide?
The InChIKey is CZWQOAYAJGEQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-17-15-23(31-22-10-5-20(16-26)6-11-22)12-13-24(17)28-25(30)14-7-19-3-8-21(9-4-19)27-18(2)29/h3-15H,1-2H3,(H,27,29)(H,28,30).
What are the key properties of 3-(4-acetamidophenyl)-N-[4-(4-cyanophenoxy)-2-methylphenyl]prop-2-enamide?
3-(4-acetamidophenyl)-N-[4-(4-cyanophenoxy)-2-methylphenyl]prop-2-enamide has a molecular weight of 411.46 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamidophenyl)-N-[4-(4-cyanophenoxy)-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 76869742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).