1-[3-[4-(4-hydroxyphenoxy)phenoxy]propanoylamino]-3-octadecylurea

C34H53N3O5 — CID 18183906

IUPAC1-[3-[4-(4-hydroxyphenoxy)phenoxy]propanoylamino]-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NNC(=O)CCOc1ccc(Oc2ccc(O)cc2)cc1
InChIInChI=1S/C34H53N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-35-34(40)37-36-33(39)26-28-41-30-22-24-32(25-23-30)42-31-20-18-29(38)19-21-31/h18-25,38H,2-17,26-28H2,1H3,(H,36,39)(H2,35,37,40)
InChIKeyNNDVVAFKCLHRGZ-UHFFFAOYSA-N
MW583.81 g/mol
LogP8.55
Rot. Bonds23

About 1-[3-[4-(4-hydroxyphenoxy)phenoxy]propanoylamino]-3-octadecylurea

1-[3-[4-(4-hydroxyphenoxy)phenoxy]propanoylamino]-3-octadecylurea (PubChem CID 18183906) has the molecular formula C34H53N3O5 and a molecular weight of 583.81 g/mol. Its IUPAC name is 1-[3-[4-(4-hydroxyphenoxy)phenoxy]propanoylamino]-3-octadecylurea.

Molecular Properties

Compound Name1-[3-[4-(4-hydroxyphenoxy)phenoxy]propanoylamino]-3-octadecylurea
PubChem CID18183906
Molecular FormulaC34H53N3O5
Molecular Weight583.81 g/mol
Exact Mass583.40
IUPAC Name1-[3-[4-(4-hydroxyphenoxy)phenoxy]propanoylamino]-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NNC(=O)CCOc1ccc(Oc2ccc(O)cc2)cc1
InChIInChI=1S/C34H53N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-35-34(40)37-36-33(39)26-28-41-30-22-24-32(25-23-30)42-31-20-18-29(38)19-21-31/h18-25,38H,2-17,26-28H2,1H3,(H,36,39)(H2,35,37,40)
InChIKeyNNDVVAFKCLHRGZ-UHFFFAOYSA-N
XLogP8.55
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.81
LogP ≤ 58.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-hydroxyphenoxy)phenoxy]-N-(octadecylcarbamoyl)propanamide
CID 18183886
1-[2-(4-hydroxyphenoxy)ethylamino]-3-tetradecylurea
CID 18183789
1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea
CID 18183899
1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea
CID 18183904
1-(6-decan-5-yloxyhexanoylamino)-3-[2-(4-hydroxyphenoxy)ethyl]urea
CID 70179783
N-[[carbamoyl(octadecyl)amino]methyl]-3-[4-(4-hydroxyphenoxy)phenoxy]propanamide
CID 70019822
N-decyl-3-(4-ethylphenoxy)propanamide
CID 108795844
11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide
CID 70019817
3-(4-hydroxyphenoxy)-N-[(3-octadecan-3-yloxypropylcarbamoylamino)methyl]propanamide
CID 21260050
3-(4-hydroxyphenoxy)-N-methylpropanamide;octadecanamide
CID 18183865
1-[4-(4-bromophenoxy)butanoylamino]-3-pentylthiourea
CID 9220419
4-octadecoxyphenol
CID 22179059

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-hydroxyphenoxy)phenoxy]propanoylamino]-3-octadecylurea?
The IUPAC name of 1-[3-[4-(4-hydroxyphenoxy)phenoxy]propanoylamino]-3-octadecylurea (CID 18183906) is 1-[3-[4-(4-hydroxyphenoxy)phenoxy]propanoylamino]-3-octadecylurea.
What is the SMILES notation for 1-[3-[4-(4-hydroxyphenoxy)phenoxy]propanoylamino]-3-octadecylurea?
The canonical SMILES for 1-[3-[4-(4-hydroxyphenoxy)phenoxy]propanoylamino]-3-octadecylurea is CCCCCCCCCCCCCCCCCCNC(=O)NNC(=O)CCOc1ccc(Oc2ccc(O)cc2)cc1.
What is the InChIKey of 1-[3-[4-(4-hydroxyphenoxy)phenoxy]propanoylamino]-3-octadecylurea?
The InChIKey is NNDVVAFKCLHRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-35-34(40)37-36-33(39)26-28-41-30-22-24-32(25-23-30)42-31-20-18-29(38)19-21-31/h18-25,38H,2-17,26-28H2,1H3,(H,36,39)(H2,35,37,40).
What are the key properties of 1-[3-[4-(4-hydroxyphenoxy)phenoxy]propanoylamino]-3-octadecylurea?
1-[3-[4-(4-hydroxyphenoxy)phenoxy]propanoylamino]-3-octadecylurea has a molecular weight of 583.81 g/mol, XLogP of 8.55, 23 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-hydroxyphenoxy)phenoxy]propanoylamino]-3-octadecylurea is sourced from PubChem (CID 18183906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).