N-(3,4-dihydroxyphenyl)-N-octadecylpropanamide

C27H47NO3 — CID 54000913

IUPACN-(3,4-dihydroxyphenyl)-N-octadecylpropanamide
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)CC)c1ccc(O)c(O)c1
InChIInChI=1S/C27H47NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(27(31)4-2)24-20-21-25(29)26(30)23-24/h20-21,23,29-30H,3-19,22H2,1-2H3
InChIKeyKLNOROHNUVWMIE-UHFFFAOYSA-N
MW433.68 g/mol
LogP8.10
Rot. Bonds19

About N-(3,4-dihydroxyphenyl)-N-octadecylpropanamide

N-(3,4-dihydroxyphenyl)-N-octadecylpropanamide (PubChem CID 54000913) has the molecular formula C27H47NO3 and a molecular weight of 433.68 g/mol. Its IUPAC name is N-(3,4-dihydroxyphenyl)-N-octadecylpropanamide.

Molecular Properties

Compound NameN-(3,4-dihydroxyphenyl)-N-octadecylpropanamide
PubChem CID54000913
Molecular FormulaC27H47NO3
Molecular Weight433.68 g/mol
Exact Mass433.36
IUPAC NameN-(3,4-dihydroxyphenyl)-N-octadecylpropanamide
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)CC)c1ccc(O)c(O)c1
InChIInChI=1S/C27H47NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(27(31)4-2)24-20-21-25(29)26(30)23-24/h20-21,23,29-30H,3-19,22H2,1-2H3
InChIKeyKLNOROHNUVWMIE-UHFFFAOYSA-N
XLogP8.10
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 58.10
H-Bond Donors ≤ 52
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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Related Compounds

N-(3,4-dihydroxyphenyl)-N-hexylpropanamide
CID 54572400
N-(3,4-dihydroxyphenyl)-N-pentylpropanamide
CID 54195244
N-heptyl-N-(3-methylphenyl)propanamide
CID 167100434
N-benzyl-N-(3,4-dihydroxyphenyl)propanamide
CID 67853659
N-(3,4-dihydroxyphenyl)propanehydrazide
CID 159411729
N-(4-methylphenyl)-N-octylcarbamate
CID 57360038
1,3-bis[4-(hydroxymethyl)phenyl]-1,3-dipentylurea
CID 129120364
N-decyl-4-hydroxy-N-(4-hydroxyphenyl)benzamide
CID 168861521
N-[3-[carboxylato(pentyl)amino]-4-methylphenyl]-N-pentylcarbamate
CID 57360084
5-[hexadecyl(propanoyl)amino]thiophene-2-carboxylic acid
CID 12790424
4-[butyl(heptoxycarbonyl)amino]-2-hydroxybenzoic acid
CID 19000887
3,4-dihydroxy-N,N-dioctylbenzenesulfinamide
CID 155197652

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydroxyphenyl)-N-octadecylpropanamide?
The IUPAC name of N-(3,4-dihydroxyphenyl)-N-octadecylpropanamide (CID 54000913) is N-(3,4-dihydroxyphenyl)-N-octadecylpropanamide.
What is the SMILES notation for N-(3,4-dihydroxyphenyl)-N-octadecylpropanamide?
The canonical SMILES for N-(3,4-dihydroxyphenyl)-N-octadecylpropanamide is CCCCCCCCCCCCCCCCCCN(C(=O)CC)c1ccc(O)c(O)c1.
What is the InChIKey of N-(3,4-dihydroxyphenyl)-N-octadecylpropanamide?
The InChIKey is KLNOROHNUVWMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(27(31)4-2)24-20-21-25(29)26(30)23-24/h20-21,23,29-30H,3-19,22H2,1-2H3.
What are the key properties of N-(3,4-dihydroxyphenyl)-N-octadecylpropanamide?
N-(3,4-dihydroxyphenyl)-N-octadecylpropanamide has a molecular weight of 433.68 g/mol, XLogP of 8.10, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydroxyphenyl)-N-octadecylpropanamide is sourced from PubChem (CID 54000913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).