N-[2-[4,5-dimethoxy-2-[(E)-3-oxoprop-1-enyl]phenyl]ethyl]benzamide

C20H21NO4 — CID 11772139

IUPACN-[2-[4,5-dimethoxy-2-[(E)-3-oxoprop-1-enyl]phenyl]ethyl]benzamide
SMILESCOc1cc(/C=C/C=O)c(CCNC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C20H21NO4/c1-24-18-13-16(9-6-12-22)17(14-19(18)25-2)10-11-21-20(23)15-7-4-3-5-8-15/h3-9,12-14H,10-11H2,1-2H3,(H,21,23)/b9-6+
InChIKeyFCIXVKBFNVNVJU-RMKNXTFCSA-N
MW339.39 g/mol
LogP2.89
Rot. Bonds8

About N-[2-[4,5-dimethoxy-2-[(E)-3-oxoprop-1-enyl]phenyl]ethyl]benzamide

N-[2-[4,5-dimethoxy-2-[(E)-3-oxoprop-1-enyl]phenyl]ethyl]benzamide (PubChem CID 11772139) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is N-[2-[4,5-dimethoxy-2-[(E)-3-oxoprop-1-enyl]phenyl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[4,5-dimethoxy-2-[(E)-3-oxoprop-1-enyl]phenyl]ethyl]benzamide
PubChem CID11772139
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC NameN-[2-[4,5-dimethoxy-2-[(E)-3-oxoprop-1-enyl]phenyl]ethyl]benzamide
SMILESCOc1cc(/C=C/C=O)c(CCNC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C20H21NO4/c1-24-18-13-16(9-6-12-22)17(14-19(18)25-2)10-11-21-20(23)15-7-4-3-5-8-15/h3-9,12-14H,10-11H2,1-2H3,(H,21,23)/b9-6+
InChIKeyFCIXVKBFNVNVJU-RMKNXTFCSA-N
XLogP2.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4,5-dimethoxy-2-[(E)-3-oxoprop-1-enyl]phenyl]ethyl]prop-2-enamide
CID 11323718
N-[3-[2-(2-methoxyphenyl)ethylamino]-3-oxopropyl]benzamide
CID 17427984
4-benzamido-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 55534844
N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzamide
CID 8911194
3-N-benzyl-1-N-[2-(2-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 109054096
N-[2-[2-(2-methoxy-5-methylphenyl)ethylamino]-2-oxoethyl]benzamide
CID 41309387
N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111340707
N-[1-[2-(4,5-dimethoxy-2-nitrophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 46656128
N-[2-(2-ethenyl-4,5-dimethoxyphenyl)ethyl]acetamide
CID 15381971
N-[2-(2-hydroxyphenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 110605237
N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111340706
N-[2-[2-[(dimethylamino)methyl]phenyl]ethyl]benzamide
CID 19811110

Frequently Asked Questions

What is the IUPAC name of N-[2-[4,5-dimethoxy-2-[(E)-3-oxoprop-1-enyl]phenyl]ethyl]benzamide?
The IUPAC name of N-[2-[4,5-dimethoxy-2-[(E)-3-oxoprop-1-enyl]phenyl]ethyl]benzamide (CID 11772139) is N-[2-[4,5-dimethoxy-2-[(E)-3-oxoprop-1-enyl]phenyl]ethyl]benzamide.
What is the SMILES notation for N-[2-[4,5-dimethoxy-2-[(E)-3-oxoprop-1-enyl]phenyl]ethyl]benzamide?
The canonical SMILES for N-[2-[4,5-dimethoxy-2-[(E)-3-oxoprop-1-enyl]phenyl]ethyl]benzamide is COc1cc(/C=C/C=O)c(CCNC(=O)c2ccccc2)cc1OC.
What is the InChIKey of N-[2-[4,5-dimethoxy-2-[(E)-3-oxoprop-1-enyl]phenyl]ethyl]benzamide?
The InChIKey is FCIXVKBFNVNVJU-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H21NO4/c1-24-18-13-16(9-6-12-22)17(14-19(18)25-2)10-11-21-20(23)15-7-4-3-5-8-15/h3-9,12-14H,10-11H2,1-2H3,(H,21,23)/b9-6+.
What are the key properties of N-[2-[4,5-dimethoxy-2-[(E)-3-oxoprop-1-enyl]phenyl]ethyl]benzamide?
N-[2-[4,5-dimethoxy-2-[(E)-3-oxoprop-1-enyl]phenyl]ethyl]benzamide has a molecular weight of 339.39 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4,5-dimethoxy-2-[(E)-3-oxoprop-1-enyl]phenyl]ethyl]benzamide is sourced from PubChem (CID 11772139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).