(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide

C30H51NO3 — CID 52918176

IUPAC(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C30H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(34)31-25-24-27-22-23-28(32)29(33)26-27/h9-10,22-23,26,32-33H,2-8,11-21,24-25H2,1H3,(H,31,34)/b10-9-
InChIKeyHLFPEJCFXBAKKQ-KTKRTIGZSA-N
MW473.74 g/mol
LogP8.35
Rot. Bonds22

About (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide

(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide (PubChem CID 52918176) has the molecular formula C30H51NO3 and a molecular weight of 473.74 g/mol. Its IUPAC name is (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide.

Molecular Properties

Compound Name(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide
PubChem CID52918176
Molecular FormulaC30H51NO3
Molecular Weight473.74 g/mol
Exact Mass473.39
IUPAC Name(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C30H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(34)31-25-24-27-22-23-28(32)29(33)26-27/h9-10,22-23,26,32-33H,2-8,11-21,24-25H2,1H3,(H,31,34)/b10-9-
InChIKeyHLFPEJCFXBAKKQ-KTKRTIGZSA-N
XLogP8.35
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.74
LogP ≤ 58.35
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide
CID 91123164
1-(3,4-dihydroxyphenyl)docos-13-en-5-one
CID 85190896
(9Z,12Z)-N-(2-phenylethyl)octadeca-9,12-dienamide
CID 162516977
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid
CID 171116762
N-[2-(4-hydroxyphenyl)ethyl]hexanamide
CID 21446637
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
N-[4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutyl]docosanamide
CID 59789165
N-tetradecyloctadec-9-enamide
CID 90860718
(Z)-N-[3-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
CID 87571008
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-tetradecyldocos-13-enamide
CID 142707286

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide?
The IUPAC name of (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide (CID 52918176) is (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide.
What is the SMILES notation for (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide?
The canonical SMILES for (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide?
The InChIKey is HLFPEJCFXBAKKQ-KTKRTIGZSA-N. The full InChI is InChI=1S/C30H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(34)31-25-24-27-22-23-28(32)29(33)26-27/h9-10,22-23,26,32-33H,2-8,11-21,24-25H2,1H3,(H,31,34)/b10-9-.
What are the key properties of (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide?
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide has a molecular weight of 473.74 g/mol, XLogP of 8.35, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide is sourced from PubChem (CID 52918176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).