N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide

C20H21NO4 — CID 78796855

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide
SMILESCc1ccc2c(CC(=O)NCCc3ccc(O)c(O)c3)coc2c1C
InChIInChI=1S/C20H21NO4/c1-12-3-5-16-15(11-25-20(16)13(12)2)10-19(24)21-8-7-14-4-6-17(22)18(23)9-14/h3-6,9,11,22-23H,7-8,10H2,1-2H3,(H,21,24)
InChIKeyMJEHMOPGERVNSY-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.36
Rot. Bonds5

About N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide (PubChem CID 78796855) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide
PubChem CID78796855
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide
SMILESCc1ccc2c(CC(=O)NCCc3ccc(O)c(O)c3)coc2c1C
InChIInChI=1S/C20H21NO4/c1-12-3-5-16-15(11-25-20(16)13(12)2)10-19(24)21-8-7-14-4-6-17(22)18(23)9-14/h3-6,9,11,22-23H,7-8,10H2,1-2H3,(H,21,24)
InChIKeyMJEHMOPGERVNSY-UHFFFAOYSA-N
XLogP3.36
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide;hydrochloride
CID 119548906
N-(3-aminobutyl)-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide
CID 119497942
5-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]pentanoic acid
CID 119235240
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(2,4,6-trimethylphenyl)acetamide
CID 122159315
N'-acetyl-2-(6,7-dimethyl-1-benzofuran-3-yl)acetohydrazide
CID 17435910
N-tert-butyl-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide
CID 8779926
3-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-2,2-dimethylpropanoic acid
CID 119250279
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-propan-2-ylacetamide
CID 1285216
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 8935369
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617878
N-(2-amino-2-ethylbutyl)-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide;hydrochloride
CID 119642385
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 112771768

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide (CID 78796855) is N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide is Cc1ccc2c(CC(=O)NCCc3ccc(O)c(O)c3)coc2c1C.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide?
The InChIKey is MJEHMOPGERVNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-12-3-5-16-15(11-25-20(16)13(12)2)10-19(24)21-8-7-14-4-6-17(22)18(23)9-14/h3-6,9,11,22-23H,7-8,10H2,1-2H3,(H,21,24).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide has a molecular weight of 339.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide is sourced from PubChem (CID 78796855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).