N'-[4-(4-hydroxyphenoxy)phenyl]-N-(2-octadecan-2-yloxyethyl)propanediamide

C35H54N2O5 — CID 21260071

IUPACN'-[4-(4-hydroxyphenoxy)phenyl]-N-(2-octadecan-2-yloxyethyl)propanediamide
SMILESCCCCCCCCCCCCCCCCC(C)OCCNC(=O)CC(=O)Nc1ccc(Oc2ccc(O)cc2)cc1
InChIInChI=1S/C35H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(2)41-27-26-36-34(39)28-35(40)37-30-18-22-32(23-19-30)42-33-24-20-31(38)21-25-33/h18-25,29,38H,3-17,26-28H2,1-2H3,(H,36,39)(H,37,40)
InChIKeyJLTKLOZKPSQJQP-UHFFFAOYSA-N
MW582.83 g/mol
LogP8.91
Rot. Bonds24

About N'-[4-(4-hydroxyphenoxy)phenyl]-N-(2-octadecan-2-yloxyethyl)propanediamide

N'-[4-(4-hydroxyphenoxy)phenyl]-N-(2-octadecan-2-yloxyethyl)propanediamide (PubChem CID 21260071) has the molecular formula C35H54N2O5 and a molecular weight of 582.83 g/mol. Its IUPAC name is N'-[4-(4-hydroxyphenoxy)phenyl]-N-(2-octadecan-2-yloxyethyl)propanediamide.

Molecular Properties

Compound NameN'-[4-(4-hydroxyphenoxy)phenyl]-N-(2-octadecan-2-yloxyethyl)propanediamide
PubChem CID21260071
Molecular FormulaC35H54N2O5
Molecular Weight582.83 g/mol
Exact Mass582.40
IUPAC NameN'-[4-(4-hydroxyphenoxy)phenyl]-N-(2-octadecan-2-yloxyethyl)propanediamide
SMILESCCCCCCCCCCCCCCCCC(C)OCCNC(=O)CC(=O)Nc1ccc(Oc2ccc(O)cc2)cc1
InChIInChI=1S/C35H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(2)41-27-26-36-34(39)28-35(40)37-30-18-22-32(23-19-30)42-33-24-20-31(38)21-25-33/h18-25,29,38H,3-17,26-28H2,1-2H3,(H,36,39)(H,37,40)
InChIKeyJLTKLOZKPSQJQP-UHFFFAOYSA-N
XLogP8.91
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.83
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide
CID 18983779
2-(4-hydroxyphenoxy)-N-[(2-octadecan-2-yloxyethylcarbamoylamino)methyl]acetamide
CID 21260208
1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea
CID 18183904
N-[4-[4-(heptanoylamino)phenoxy]phenyl]heptanamide
CID 3351099
11-[[4-(4-hydroxyphenoxy)phenyl]carbamoylamino]-N-methyloctadecanamide
CID 70020028
N-[12-(4-hydroxyanilino)-12-oxododecyl]tridecanamide
CID 59961365
N-[6-(4-hydroxyanilino)-6-oxohexyl]octadecanamide
CID 59961397
octan-2-yl 2-(4-hydroxyanilino)acetate
CID 61302691
1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-octadecan-2-yloxyethylamino)urea
CID 70180701
N-(4-octadecoxyphenyl)-N'-(3,4,5-trihydroxyphenyl)propanediamide
CID 18983744
1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea
CID 70999279
11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide
CID 70019817

Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-hydroxyphenoxy)phenyl]-N-(2-octadecan-2-yloxyethyl)propanediamide?
The IUPAC name of N'-[4-(4-hydroxyphenoxy)phenyl]-N-(2-octadecan-2-yloxyethyl)propanediamide (CID 21260071) is N'-[4-(4-hydroxyphenoxy)phenyl]-N-(2-octadecan-2-yloxyethyl)propanediamide.
What is the SMILES notation for N'-[4-(4-hydroxyphenoxy)phenyl]-N-(2-octadecan-2-yloxyethyl)propanediamide?
The canonical SMILES for N'-[4-(4-hydroxyphenoxy)phenyl]-N-(2-octadecan-2-yloxyethyl)propanediamide is CCCCCCCCCCCCCCCCC(C)OCCNC(=O)CC(=O)Nc1ccc(Oc2ccc(O)cc2)cc1.
What is the InChIKey of N'-[4-(4-hydroxyphenoxy)phenyl]-N-(2-octadecan-2-yloxyethyl)propanediamide?
The InChIKey is JLTKLOZKPSQJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(2)41-27-26-36-34(39)28-35(40)37-30-18-22-32(23-19-30)42-33-24-20-31(38)21-25-33/h18-25,29,38H,3-17,26-28H2,1-2H3,(H,36,39)(H,37,40).
What are the key properties of N'-[4-(4-hydroxyphenoxy)phenyl]-N-(2-octadecan-2-yloxyethyl)propanediamide?
N'-[4-(4-hydroxyphenoxy)phenyl]-N-(2-octadecan-2-yloxyethyl)propanediamide has a molecular weight of 582.83 g/mol, XLogP of 8.91, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-hydroxyphenoxy)phenyl]-N-(2-octadecan-2-yloxyethyl)propanediamide is sourced from PubChem (CID 21260071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).