N-[2-(3,4-dihydroxyphenyl)ethyl]-3,4-dihydroxybenzamide

C15H15NO5 — CID 10062685

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-3,4-dihydroxybenzamide
SMILESO=C(NCCc1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C15H15NO5/c17-11-3-1-9(7-13(11)19)5-6-16-15(21)10-2-4-12(18)14(20)8-10/h1-4,7-8,17-20H,5-6H2,(H,16,21)
InChIKeyXRVIWWMFPXBKLJ-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.48
Rot. Bonds4

About N-[2-(3,4-dihydroxyphenyl)ethyl]-3,4-dihydroxybenzamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-3,4-dihydroxybenzamide (PubChem CID 10062685) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-3,4-dihydroxybenzamide
PubChem CID10062685
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-3,4-dihydroxybenzamide
SMILESO=C(NCCc1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C15H15NO5/c17-11-3-1-9(7-13(11)19)5-6-16-15(21)10-2-4-12(18)14(20)8-10/h1-4,7-8,17-20H,5-6H2,(H,16,21)
InChIKeyXRVIWWMFPXBKLJ-UHFFFAOYSA-N
XLogP1.48
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-3,4-dihydroxybenzamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-3,4-dihydroxybenzamide (CID 10062685) is N-[2-(3,4-dihydroxyphenyl)ethyl]-3,4-dihydroxybenzamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-3,4-dihydroxybenzamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-3,4-dihydroxybenzamide is O=C(NCCc1ccc(O)c(O)c1)c1ccc(O)c(O)c1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-3,4-dihydroxybenzamide?
The InChIKey is XRVIWWMFPXBKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c17-11-3-1-9(7-13(11)19)5-6-16-15(21)10-2-4-12(18)14(20)8-10/h1-4,7-8,17-20H,5-6H2,(H,16,21).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-3,4-dihydroxybenzamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-3,4-dihydroxybenzamide has a molecular weight of 289.29 g/mol, XLogP of 1.48, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-3,4-dihydroxybenzamide is sourced from PubChem (CID 10062685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).