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

C24H41NO3 — CID 16759163

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)25-19-18-21-16-17-22(26)23(27)20-21/h16-17,20,26-27H,2-15,18-19H2,1H3,(H,25,28)
InChIKeyTWJJFOWLTIEYFO-UHFFFAOYSA-N
MW391.60 g/mol
LogP6.24
Rot. Bonds17

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

N-[2-(3,4-dihydroxyphenyl)ethyl]hexadecanamide (PubChem CID 16759163) has the molecular formula C24H41NO3 and a molecular weight of 391.60 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]hexadecanamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]hexadecanamide
PubChem CID16759163
Molecular FormulaC24H41NO3
Molecular Weight391.60 g/mol
Exact Mass391.31
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)25-19-18-21-16-17-22(26)23(27)20-21/h16-17,20,26-27H,2-15,18-19H2,1H3,(H,25,28)
InChIKeyTWJJFOWLTIEYFO-UHFFFAOYSA-N
XLogP6.24
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 56.24
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 N-[2-(3,4-dihydroxyphenyl)ethyl]hexadecanamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]hexadecanamide (CID 16759163) is N-[2-(3,4-dihydroxyphenyl)ethyl]hexadecanamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]hexadecanamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]hexadecanamide?
The InChIKey is TWJJFOWLTIEYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)25-19-18-21-16-17-22(26)23(27)20-21/h16-17,20,26-27H,2-15,18-19H2,1H3,(H,25,28).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]hexadecanamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]hexadecanamide has a molecular weight of 391.60 g/mol, XLogP of 6.24, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]hexadecanamide is sourced from PubChem (CID 16759163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).