2-(3,4-dihydroxyphenyl)-N-octylacetamide

C16H25NO3 — CID 13309825

IUPAC2-(3,4-dihydroxyphenyl)-N-octylacetamide
SMILESCCCCCCCCNC(=O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C16H25NO3/c1-2-3-4-5-6-7-10-17-16(20)12-13-8-9-14(18)15(19)11-13/h8-9,11,18-19H,2-7,10,12H2,1H3,(H,17,20)
InChIKeyDYRDUJSGNQFEPX-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.12
Rot. Bonds9

About 2-(3,4-dihydroxyphenyl)-N-octylacetamide

2-(3,4-dihydroxyphenyl)-N-octylacetamide (PubChem CID 13309825) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-N-octylacetamide.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-N-octylacetamide
PubChem CID13309825
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-(3,4-dihydroxyphenyl)-N-octylacetamide
SMILESCCCCCCCCNC(=O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C16H25NO3/c1-2-3-4-5-6-7-10-17-16(20)12-13-8-9-14(18)15(19)11-13/h8-9,11,18-19H,2-7,10,12H2,1H3,(H,17,20)
InChIKeyDYRDUJSGNQFEPX-UHFFFAOYSA-N
XLogP3.12
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-N-octylacetamide?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-N-octylacetamide (CID 13309825) is 2-(3,4-dihydroxyphenyl)-N-octylacetamide.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-N-octylacetamide?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-N-octylacetamide is CCCCCCCCNC(=O)Cc1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-N-octylacetamide?
The InChIKey is DYRDUJSGNQFEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-2-3-4-5-6-7-10-17-16(20)12-13-8-9-14(18)15(19)11-13/h8-9,11,18-19H,2-7,10,12H2,1H3,(H,17,20).
What are the key properties of 2-(3,4-dihydroxyphenyl)-N-octylacetamide?
2-(3,4-dihydroxyphenyl)-N-octylacetamide has a molecular weight of 279.38 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-N-octylacetamide is sourced from PubChem (CID 13309825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).