1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-octadecan-2-yloxyethylamino)urea

C29H53N3O4 — CID 70180701

IUPAC1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-octadecan-2-yloxyethylamino)urea
SMILESCCCCCCCCCCCCCCCCC(C)OC(C)NNC(=O)NCCOc1ccc(O)cc1
InChIInChI=1S/C29H53N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(2)36-26(3)31-32-29(34)30-23-24-35-28-21-19-27(33)20-22-28/h19-22,25-26,31,33H,4-18,23-24H2,1-3H3,(H2,30,32,34)
InChIKeyABYZLFNVAKFPFY-UHFFFAOYSA-N
MW507.76 g/mol
LogP7.20
Rot. Bonds23

About 1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-octadecan-2-yloxyethylamino)urea

1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-octadecan-2-yloxyethylamino)urea (PubChem CID 70180701) has the molecular formula C29H53N3O4 and a molecular weight of 507.76 g/mol. Its IUPAC name is 1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-octadecan-2-yloxyethylamino)urea.

Molecular Properties

Compound Name1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-octadecan-2-yloxyethylamino)urea
PubChem CID70180701
Molecular FormulaC29H53N3O4
Molecular Weight507.76 g/mol
Exact Mass507.40
IUPAC Name1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-octadecan-2-yloxyethylamino)urea
SMILESCCCCCCCCCCCCCCCCC(C)OC(C)NNC(=O)NCCOc1ccc(O)cc1
InChIInChI=1S/C29H53N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(2)36-26(3)31-32-29(34)30-23-24-35-28-21-19-27(33)20-22-28/h19-22,25-26,31,33H,4-18,23-24H2,1-3H3,(H2,30,32,34)
InChIKeyABYZLFNVAKFPFY-UHFFFAOYSA-N
XLogP7.20
TPSA91.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.76
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-octadecan-2-yloxyethylamino)urea?
The IUPAC name of 1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-octadecan-2-yloxyethylamino)urea (CID 70180701) is 1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-octadecan-2-yloxyethylamino)urea.
What is the SMILES notation for 1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-octadecan-2-yloxyethylamino)urea?
The canonical SMILES for 1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-octadecan-2-yloxyethylamino)urea is CCCCCCCCCCCCCCCCC(C)OC(C)NNC(=O)NCCOc1ccc(O)cc1.
What is the InChIKey of 1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-octadecan-2-yloxyethylamino)urea?
The InChIKey is ABYZLFNVAKFPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(2)36-26(3)31-32-29(34)30-23-24-35-28-21-19-27(33)20-22-28/h19-22,25-26,31,33H,4-18,23-24H2,1-3H3,(H2,30,32,34).
What are the key properties of 1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-octadecan-2-yloxyethylamino)urea?
1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-octadecan-2-yloxyethylamino)urea has a molecular weight of 507.76 g/mol, XLogP of 7.20, 23 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-octadecan-2-yloxyethylamino)urea is sourced from PubChem (CID 70180701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).