N-(4-hydroxyphenyl)-8-(octadecylcarbamoylamino)octanamide

C33H59N3O3 — CID 59961331

IUPACN-(4-hydroxyphenyl)-8-(octadecylcarbamoylamino)octanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCCCCCCCC(=O)Nc1ccc(O)cc1
InChIInChI=1S/C33H59N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-28-34-33(39)35-29-22-19-16-17-20-23-32(38)36-30-24-26-31(37)27-25-30/h24-27,37H,2-23,28-29H2,1H3,(H,36,38)(H2,34,35,39)
InChIKeyVRJIFRICJYWJSU-UHFFFAOYSA-N
MW545.85 g/mol
LogP9.23
Rot. Bonds26

About N-(4-hydroxyphenyl)-8-(octadecylcarbamoylamino)octanamide

N-(4-hydroxyphenyl)-8-(octadecylcarbamoylamino)octanamide (PubChem CID 59961331) has the molecular formula C33H59N3O3 and a molecular weight of 545.85 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-8-(octadecylcarbamoylamino)octanamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-8-(octadecylcarbamoylamino)octanamide
PubChem CID59961331
Molecular FormulaC33H59N3O3
Molecular Weight545.85 g/mol
Exact Mass545.46
IUPAC NameN-(4-hydroxyphenyl)-8-(octadecylcarbamoylamino)octanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCCCCCCCC(=O)Nc1ccc(O)cc1
InChIInChI=1S/C33H59N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-28-34-33(39)35-29-22-19-16-17-20-23-32(38)36-30-24-26-31(37)27-25-30/h24-27,37H,2-23,28-29H2,1H3,(H,36,38)(H2,34,35,39)
InChIKeyVRJIFRICJYWJSU-UHFFFAOYSA-N
XLogP9.23
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.85
LogP ≤ 59.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[12-(4-hydroxyanilino)-12-oxododecyl]tridecanamide
CID 59961365
N-[6-(4-hydroxyanilino)-6-oxohexyl]octadecanamide
CID 59961397
N-(4-hydroxyphenyl)-6-(2-octadecanoylhydrazinyl)-6-oxohexanamide
CID 139759322
N-[4-(4-hydroxyphenyl)phenyl]octanamide
CID 139889893
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-[2-(4-hydroxyanilino)-2-oxoethyl]heptanamide
CID 22082464
4-(decanoylamino)-N-nonylbenzamide
CID 3464563
1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea
CID 18183904
N-(4-hydroxyphenyl)-11-(2-methylprop-2-enoylamino)undecanamide
CID 101032616
N-[2-(4-hydroxyanilino)ethyl]octadecanamide
CID 54485525
N-(4-acetamidophenyl)hexanamide
CID 4953736
1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea
CID 18183924

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-8-(octadecylcarbamoylamino)octanamide?
The IUPAC name of N-(4-hydroxyphenyl)-8-(octadecylcarbamoylamino)octanamide (CID 59961331) is N-(4-hydroxyphenyl)-8-(octadecylcarbamoylamino)octanamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-8-(octadecylcarbamoylamino)octanamide?
The canonical SMILES for N-(4-hydroxyphenyl)-8-(octadecylcarbamoylamino)octanamide is CCCCCCCCCCCCCCCCCCNC(=O)NCCCCCCCC(=O)Nc1ccc(O)cc1.
What is the InChIKey of N-(4-hydroxyphenyl)-8-(octadecylcarbamoylamino)octanamide?
The InChIKey is VRJIFRICJYWJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-28-34-33(39)35-29-22-19-16-17-20-23-32(38)36-30-24-26-31(37)27-25-30/h24-27,37H,2-23,28-29H2,1H3,(H,36,38)(H2,34,35,39).
What are the key properties of N-(4-hydroxyphenyl)-8-(octadecylcarbamoylamino)octanamide?
N-(4-hydroxyphenyl)-8-(octadecylcarbamoylamino)octanamide has a molecular weight of 545.85 g/mol, XLogP of 9.23, 26 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-8-(octadecylcarbamoylamino)octanamide is sourced from PubChem (CID 59961331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).