1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea

C28H50N2O2 — CID 139817703

IUPAC1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C28H50N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29-28(31)30-25-23-26-19-21-27(32-2)22-20-26/h19-22H,3-18,23-25H2,1-2H3,(H2,29,30,31)
InChIKeyAQNYXGKUZOOVJL-UHFFFAOYSA-N
MW446.72 g/mol
LogP7.80
Rot. Bonds21

About 1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea

1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea (PubChem CID 139817703) has the molecular formula C28H50N2O2 and a molecular weight of 446.72 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea
PubChem CID139817703
Molecular FormulaC28H50N2O2
Molecular Weight446.72 g/mol
Exact Mass446.39
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C28H50N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29-28(31)30-25-23-26-19-21-27(32-2)22-20-26/h19-22H,3-18,23-25H2,1-2H3,(H2,29,30,31)
InChIKeyAQNYXGKUZOOVJL-UHFFFAOYSA-N
XLogP7.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea
CID 18183924
N-hexyl-2-(4-methoxyphenyl)acetamide
CID 3649296
1-[3-(diethylamino)propyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901941
1-dodecyl-3-(4-methoxyphenyl)urea
CID 172727415
N-[2-(4-methoxyphenyl)ethyl]heptan-1-amine
CID 43089137
1-[2-(3-ethyl-7-methoxynaphthalen-1-yl)ethyl]-3-hexylurea
CID 23360895
1-(3-butoxypropyl)-3-[(4-methoxyphenyl)methyl]urea
CID 108868142
1-[4-(4-methoxyphenyl)butyl]-3-(3-methylbutyl)urea
CID 110307825
3-(4-methoxyphenyl)-N-[8-[3-(4-methoxyphenyl)propanoylamino]octyl]propanamide
CID 4661025
1-[3-(4-hydroxyphenyl)propyl]-3-tridecylurea
CID 19597044
N-hexyl-4-methoxy(11C)benzamide
CID 177422178
1-decyl-3-[10-(4-hydroxyphenyl)decyl]urea
CID 18183954

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea (CID 139817703) is 1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea is CCCCCCCCCCCCCCCCCCNC(=O)NCCc1ccc(OC)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea?
The InChIKey is AQNYXGKUZOOVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29-28(31)30-25-23-26-19-21-27(32-2)22-20-26/h19-22H,3-18,23-25H2,1-2H3,(H2,29,30,31).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea?
1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea has a molecular weight of 446.72 g/mol, XLogP of 7.80, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea is sourced from PubChem (CID 139817703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).