N-[2-(3,4-dihydroxyphenyl)ethyl]-1-benzofuran-2-carboxamide

C17H15NO4 — CID 78796682

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-1-benzofuran-2-carboxamide
SMILESO=C(NCCc1ccc(O)c(O)c1)c1cc2ccccc2o1
InChIInChI=1S/C17H15NO4/c19-13-6-5-11(9-14(13)20)7-8-18-17(21)16-10-12-3-1-2-4-15(12)22-16/h1-6,9-10,19-20H,7-8H2,(H,18,21)
InChIKeyNSOXWKYHXNQWFV-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.82
Rot. Bonds4

About N-[2-(3,4-dihydroxyphenyl)ethyl]-1-benzofuran-2-carboxamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-1-benzofuran-2-carboxamide (PubChem CID 78796682) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-1-benzofuran-2-carboxamide
PubChem CID78796682
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-1-benzofuran-2-carboxamide
SMILESO=C(NCCc1ccc(O)c(O)c1)c1cc2ccccc2o1
InChIInChI=1S/C17H15NO4/c19-13-6-5-11(9-14(13)20)7-8-18-17(21)16-10-12-3-1-2-4-15(12)22-16/h1-6,9-10,19-20H,7-8H2,(H,18,21)
InChIKeyNSOXWKYHXNQWFV-UHFFFAOYSA-N
XLogP2.82
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.82
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-bromophenyl)ethyl]-1-benzofuran-2-carboxamide
CID 112529204
N-[2-(furan-3-yl)ethyl]-1-benzofuran-2-carboxamide
CID 90558282
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-benzofuran-2-carboxamide
CID 2603932
N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
N-(3-iodopropyl)-1-benzofuran-2-carboxamide
CID 114504013
N-[2-(3,4-dihydroxyphenyl)ethyl]-5-(2-fluorophenyl)furan-2-carboxamide
CID 78799931
N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-2-carboxamide
CID 62659751
N-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-1-benzofuran-2-carboxamide
CID 154576781
N-(1-benzofuran-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 86994462
N-[3-[(2-aminobenzoyl)amino]propyl]-1-benzofuran-2-carboxamide
CID 41448519
N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-oxo-5-(2-phenylethylamino)pentyl]-1-benzofuran-2-carboxamide
CID 141117128
N-prop-2-ynyl-1-benzofuran-2-carboxamide
CID 60646228

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-1-benzofuran-2-carboxamide (CID 78796682) is N-[2-(3,4-dihydroxyphenyl)ethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-1-benzofuran-2-carboxamide is O=C(NCCc1ccc(O)c(O)c1)c1cc2ccccc2o1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-1-benzofuran-2-carboxamide?
The InChIKey is NSOXWKYHXNQWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c19-13-6-5-11(9-14(13)20)7-8-18-17(21)16-10-12-3-1-2-4-15(12)22-16/h1-6,9-10,19-20H,7-8H2,(H,18,21).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-1-benzofuran-2-carboxamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 297.31 g/mol, XLogP of 2.82, 4 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]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 78796682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).