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

C27H48N2O2 — CID 18183924

IUPAC1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C27H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-28-27(31)29-24-22-25-18-20-26(30)21-19-25/h18-21,30H,2-17,22-24H2,1H3,(H2,28,29,31)
InChIKeyDQQXEMSPNKGJRO-UHFFFAOYSA-N
MW432.69 g/mol
LogP7.50
Rot. Bonds20

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

1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea (PubChem CID 18183924) has the molecular formula C27H48N2O2 and a molecular weight of 432.69 g/mol. Its IUPAC name is 1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea.

Molecular Properties

Compound Name1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea
PubChem CID18183924
Molecular FormulaC27H48N2O2
Molecular Weight432.69 g/mol
Exact Mass432.37
IUPAC Name1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C27H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-28-27(31)29-24-22-25-18-20-26(30)21-19-25/h18-21,30H,2-17,22-24H2,1H3,(H2,28,29,31)
InChIKeyDQQXEMSPNKGJRO-UHFFFAOYSA-N
XLogP7.50
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-hydroxyphenyl)propyl]-3-tridecylurea
CID 19597044
1-decyl-3-[10-(4-hydroxyphenyl)decyl]urea
CID 18183954
1-[3-(4-hydroxyphenyl)propyl]-3-tetradecylurea
CID 19597070
1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea
CID 19597093
N'-[2-(4-hydroxyphenyl)ethyl]-N-octadecyloxamide
CID 18983792
1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea
CID 139845203
1-[(4-hydroxyphenyl)methyl]-3-pentadecylurea
CID 19597068
1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea
CID 139845221
N-dodecyl-N'-[3-(4-hydroxyphenyl)propyl]oxamide
CID 19597062
N-butyl-N'-[2-(4-hydroxyphenyl)ethyl]oxamide
CID 108502974
1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea
CID 139817703
N-[4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutyl]docosanamide
CID 59789165

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea?
The IUPAC name of 1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea (CID 18183924) is 1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea.
What is the SMILES notation for 1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea?
The canonical SMILES for 1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea is CCCCCCCCCCCCCCCCCCNC(=O)NCCc1ccc(O)cc1.
What is the InChIKey of 1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea?
The InChIKey is DQQXEMSPNKGJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-28-27(31)29-24-22-25-18-20-26(30)21-19-25/h18-21,30H,2-17,22-24H2,1H3,(H2,28,29,31).
What are the key properties of 1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea?
1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea has a molecular weight of 432.69 g/mol, XLogP of 7.50, 20 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea is sourced from PubChem (CID 18183924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).