1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea

C33H53N3O4 — CID 18183899

IUPAC1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea
SMILESCCCCCCCCCCCCCCCCCCNNC(=O)NCCOc1ccc(Oc2ccc(O)cc2)cc1
InChIInChI=1S/C33H53N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-35-36-33(38)34-27-28-39-30-22-24-32(25-23-30)40-31-20-18-29(37)19-21-31/h18-25,35,37H,2-17,26-28H2,1H3,(H2,34,36,38)
InChIKeyZQULDBVBPZIFQE-UHFFFAOYSA-N
MW555.80 g/mol
LogP8.63
Rot. Bonds24

About 1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea

1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea (PubChem CID 18183899) has the molecular formula C33H53N3O4 and a molecular weight of 555.80 g/mol. Its IUPAC name is 1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea.

Molecular Properties

Compound Name1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea
PubChem CID18183899
Molecular FormulaC33H53N3O4
Molecular Weight555.80 g/mol
Exact Mass555.40
IUPAC Name1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea
SMILESCCCCCCCCCCCCCCCCCCNNC(=O)NCCOc1ccc(Oc2ccc(O)cc2)cc1
InChIInChI=1S/C33H53N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-35-36-33(38)34-27-28-39-30-22-24-32(25-23-30)40-31-20-18-29(37)19-21-31/h18-25,35,37H,2-17,26-28H2,1H3,(H2,34,36,38)
InChIKeyZQULDBVBPZIFQE-UHFFFAOYSA-N
XLogP8.63
TPSA91.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.80
LogP ≤ 58.63
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

1-[2-(4-hydroxyphenoxy)ethylamino]-3-tetradecylurea
CID 18183789
1-[3-[4-(4-hydroxyphenoxy)phenoxy]propanoylamino]-3-octadecylurea
CID 18183906
3-[4-(4-hydroxyphenoxy)phenoxy]-N-(octadecylcarbamoyl)propanamide
CID 18183886
octadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate
CID 18183900
1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea
CID 18183904
1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-tetradecoxypropylamino)urea
CID 21259924
11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide
CID 70019817
1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-octadecan-2-yloxyethylamino)urea
CID 70180701
4-octadecoxyphenol
CID 22179059
1-(6-decan-5-yloxyhexanoylamino)-3-[2-(4-hydroxyphenoxy)ethyl]urea
CID 70179783
1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
CID 101496849
N-[[carbamoyl(octadecyl)amino]methyl]-3-[4-(4-hydroxyphenoxy)phenoxy]propanamide
CID 70019822

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea?
The IUPAC name of 1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea (CID 18183899) is 1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea.
What is the SMILES notation for 1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea?
The canonical SMILES for 1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea is CCCCCCCCCCCCCCCCCCNNC(=O)NCCOc1ccc(Oc2ccc(O)cc2)cc1.
What is the InChIKey of 1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea?
The InChIKey is ZQULDBVBPZIFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-35-36-33(38)34-27-28-39-30-22-24-32(25-23-30)40-31-20-18-29(37)19-21-31/h18-25,35,37H,2-17,26-28H2,1H3,(H2,34,36,38).
What are the key properties of 1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea?
1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea has a molecular weight of 555.80 g/mol, XLogP of 8.63, 24 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea is sourced from PubChem (CID 18183899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).