(E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide

C17H21N3O3 — CID 7481121

IUPAC(E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C/c1ccc(NC(C)=O)cc1
InChIInChI=1S/C17H21N3O3/c1-3-23-10-4-9-19-17(22)15(12-18)11-14-5-7-16(8-6-14)20-13(2)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,22)(H,20,21)/b15-11+
InChIKeyPEGWPYZICNWDJZ-RVDMUPIBSA-N
MW315.37 g/mol
LogP2.09
Rot. Bonds8

About (E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide

(E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide (PubChem CID 7481121) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
PubChem CID7481121
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C/c1ccc(NC(C)=O)cc1
InChIInChI=1S/C17H21N3O3/c1-3-23-10-4-9-19-17(22)15(12-18)11-14-5-7-16(8-6-14)20-13(2)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,22)(H,20,21)/b15-11+
InChIKeyPEGWPYZICNWDJZ-RVDMUPIBSA-N
XLogP2.09
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide
CID 18283669
3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide
CID 3562827
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 2424677
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(3-ethoxypropyl)prop-2-enamide
CID 7911889
(Z)-2-cyano-N-(3-ethoxypropyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
CID 52555364
2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 3960178
(E)-3-(3H-benzimidazol-5-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 178189817
(E)-2-cyano-N-(3-ethoxypropyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 35746272
(E)-2-cyano-N-(3-ethoxypropyl)-3-(2-fluorophenyl)prop-2-enamide
CID 2424258
2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide
CID 4549023
(E)-2-cyano-3-[6-(dipropylamino)naphthalen-2-yl]-N-(3-ethoxypropyl)prop-2-enamide
CID 174362098
(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethoxypropyl)prop-2-enamide
CID 7911900

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide (CID 7481121) is (E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide is CCOCCCNC(=O)/C(C#N)=C/c1ccc(NC(C)=O)cc1.
What is the InChIKey of (E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
The InChIKey is PEGWPYZICNWDJZ-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-3-23-10-4-9-19-17(22)15(12-18)11-14-5-7-16(8-6-14)20-13(2)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,22)(H,20,21)/b15-11+.
What are the key properties of (E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
(E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide has a molecular weight of 315.37 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide is sourced from PubChem (CID 7481121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).