N-[4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutyl]docosanamide

C34H60N2O3 — CID 59789165

IUPACN-[4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutyl]docosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C34H60N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-33(38)35-29-21-23-34(39)36-30-28-31-24-26-32(37)27-25-31/h24-27,37H,2-23,28-30H2,1H3,(H,35,38)(H,36,39)
InChIKeyRHDPDBBWQAGVNI-UHFFFAOYSA-N
MW544.87 g/mol
LogP8.77
Rot. Bonds27

About N-[4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutyl]docosanamide

N-[4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutyl]docosanamide (PubChem CID 59789165) has the molecular formula C34H60N2O3 and a molecular weight of 544.87 g/mol. Its IUPAC name is N-[4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutyl]docosanamide.

Molecular Properties

Compound NameN-[4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutyl]docosanamide
PubChem CID59789165
Molecular FormulaC34H60N2O3
Molecular Weight544.87 g/mol
Exact Mass544.46
IUPAC NameN-[4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutyl]docosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C34H60N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-33(38)35-29-21-23-34(39)36-30-28-31-24-26-32(37)27-25-31/h24-27,37H,2-23,28-30H2,1H3,(H,35,38)(H,36,39)
InChIKeyRHDPDBBWQAGVNI-UHFFFAOYSA-N
XLogP8.77
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.87
LogP ≤ 58.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-hydroxyphenyl)ethyl]hexanamide
CID 21446637
N-[2-(4-aminophenyl)ethyl]decanamide
CID 22980985
N'-[2-(4-hydroxyphenyl)ethyl]-N-octadecyloxamide
CID 18983792
1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea
CID 18183924
N-(6-aminohexyl)-N'-[2-(4-hydroxyphenyl)ethyl]dodecanediamide
CID 56967020
N-(6-aminohexyl)-N'-[2-(4-hydroxyphenyl)ethyl]hexanediamide
CID 56967019
N-(2-pyridin-4-ylethyl)tetradecanamide
CID 101347310
2-(4-hydroxyphenyl)-N-octylacetamide
CID 13309827
N-butyl-N'-[2-(4-hydroxyphenyl)ethyl]oxamide
CID 108502974
N-dodecyl-2-(4-hydroxyphenyl)acetamide
CID 19597088
N-[6-(4-hydroxyanilino)-6-oxohexyl]octadecanamide
CID 59961397
N-[12-(4-hydroxyanilino)-12-oxododecyl]tridecanamide
CID 59961365

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutyl]docosanamide?
The IUPAC name of N-[4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutyl]docosanamide (CID 59789165) is N-[4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutyl]docosanamide.
What is the SMILES notation for N-[4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutyl]docosanamide?
The canonical SMILES for N-[4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutyl]docosanamide is CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC(=O)NCCc1ccc(O)cc1.
What is the InChIKey of N-[4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutyl]docosanamide?
The InChIKey is RHDPDBBWQAGVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-33(38)35-29-21-23-34(39)36-30-28-31-24-26-32(37)27-25-31/h24-27,37H,2-23,28-30H2,1H3,(H,35,38)(H,36,39).
What are the key properties of N-[4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutyl]docosanamide?
N-[4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutyl]docosanamide has a molecular weight of 544.87 g/mol, XLogP of 8.77, 27 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutyl]docosanamide is sourced from PubChem (CID 59789165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).