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

C17H27NO3 — CID 139641564

IUPAC2-(3,4-dihydroxyphenyl)-N-octylpropanamide
SMILESCCCCCCCCNC(=O)C(C)c1ccc(O)c(O)c1
InChIInChI=1S/C17H27NO3/c1-3-4-5-6-7-8-11-18-17(21)13(2)14-9-10-15(19)16(20)12-14/h9-10,12-13,19-20H,3-8,11H2,1-2H3,(H,18,21)
InChIKeyZOGDPCXDRDZYQM-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.68
Rot. Bonds9

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

2-(3,4-dihydroxyphenyl)-N-octylpropanamide (PubChem CID 139641564) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-N-octylpropanamide.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-N-octylpropanamide
PubChem CID139641564
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name2-(3,4-dihydroxyphenyl)-N-octylpropanamide
SMILESCCCCCCCCNC(=O)C(C)c1ccc(O)c(O)c1
InChIInChI=1S/C17H27NO3/c1-3-4-5-6-7-8-11-18-17(21)13(2)14-9-10-15(19)16(20)12-14/h9-10,12-13,19-20H,3-8,11H2,1-2H3,(H,18,21)
InChIKeyZOGDPCXDRDZYQM-UHFFFAOYSA-N
XLogP3.68
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.68
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-octylpropanamide?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-N-octylpropanamide (CID 139641564) is 2-(3,4-dihydroxyphenyl)-N-octylpropanamide.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-N-octylpropanamide?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-N-octylpropanamide is CCCCCCCCNC(=O)C(C)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-N-octylpropanamide?
The InChIKey is ZOGDPCXDRDZYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-11-18-17(21)13(2)14-9-10-15(19)16(20)12-14/h9-10,12-13,19-20H,3-8,11H2,1-2H3,(H,18,21).
What are the key properties of 2-(3,4-dihydroxyphenyl)-N-octylpropanamide?
2-(3,4-dihydroxyphenyl)-N-octylpropanamide has a molecular weight of 293.41 g/mol, XLogP of 3.68, 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-octylpropanamide is sourced from PubChem (CID 139641564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).