3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide

C20H27N3O2 — CID 3562827

IUPAC3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide
SMILESCCCCCCCCNC(=O)C(C#N)=Cc1ccc(NC(C)=O)cc1
InChIInChI=1S/C20H27N3O2/c1-3-4-5-6-7-8-13-22-20(25)18(15-21)14-17-9-11-19(12-10-17)23-16(2)24/h9-12,14H,3-8,13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyJZIQIEWHCLELHI-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.03
Rot. Bonds10

About 3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide

3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide (PubChem CID 3562827) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide.

Molecular Properties

Compound Name3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide
PubChem CID3562827
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide
SMILESCCCCCCCCNC(=O)C(C#N)=Cc1ccc(NC(C)=O)cc1
InChIInChI=1S/C20H27N3O2/c1-3-4-5-6-7-8-13-22-20(25)18(15-21)14-17-9-11-19(12-10-17)23-16(2)24/h9-12,14H,3-8,13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyJZIQIEWHCLELHI-UHFFFAOYSA-N
XLogP4.03
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 7481121
(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2688873
N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
(E)-2-cyano-N-octyl-3-thiophen-3-ylprop-2-enamide
CID 6031417
(E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7745635
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 2378159
(Z)-3-(4-acetamidophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 2382425
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108818603
(E)-N-(4-acetamidophenyl)-2-cyano-3-(4-methylphenyl)prop-2-enamide
CID 7945801
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 7911783
(E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide
CID 2370490
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide?
The IUPAC name of 3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide (CID 3562827) is 3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide.
What is the SMILES notation for 3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide?
The canonical SMILES for 3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide is CCCCCCCCNC(=O)C(C#N)=Cc1ccc(NC(C)=O)cc1.
What is the InChIKey of 3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide?
The InChIKey is JZIQIEWHCLELHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-3-4-5-6-7-8-13-22-20(25)18(15-21)14-17-9-11-19(12-10-17)23-16(2)24/h9-12,14H,3-8,13H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide?
3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide has a molecular weight of 341.46 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide is sourced from PubChem (CID 3562827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).