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

C26H45NO3 — CID 10025103

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C26H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h18-19,22,28-29H,2-17,20-21H2,1H3,(H,27,30)
InChIKeyKOCSVLPLQCBIGW-UHFFFAOYSA-N
MW419.65 g/mol
LogP7.02
Rot. Bonds19

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

N-[2-(3,4-dihydroxyphenyl)ethyl]octadecanamide (PubChem CID 10025103) has the molecular formula C26H45NO3 and a molecular weight of 419.65 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]octadecanamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]octadecanamide
PubChem CID10025103
Molecular FormulaC26H45NO3
Molecular Weight419.65 g/mol
Exact Mass419.34
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C26H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h18-19,22,28-29H,2-17,20-21H2,1H3,(H,27,30)
InChIKeyKOCSVLPLQCBIGW-UHFFFAOYSA-N
XLogP7.02
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.65
LogP ≤ 57.02
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]octadecanamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]octadecanamide (CID 10025103) is N-[2-(3,4-dihydroxyphenyl)ethyl]octadecanamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]octadecanamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]octadecanamide?
The InChIKey is KOCSVLPLQCBIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h18-19,22,28-29H,2-17,20-21H2,1H3,(H,27,30).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]octadecanamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]octadecanamide has a molecular weight of 419.65 g/mol, XLogP of 7.02, 19 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]octadecanamide is sourced from PubChem (CID 10025103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).