1-(4-hydroxyphenyl)-3-(octadecoxymethyl)urea

C26H46N2O3 — CID 58971821

IUPAC1-(4-hydroxyphenyl)-3-(octadecoxymethyl)urea
SMILESCCCCCCCCCCCCCCCCCCOCNC(=O)Nc1ccc(O)cc1
InChIInChI=1S/C26H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-23-27-26(30)28-24-18-20-25(29)21-19-24/h18-21,29H,2-17,22-23H2,1H3,(H2,27,28,30)
InChIKeyLIQURWFOVHAWIY-UHFFFAOYSA-N
MW434.67 g/mol
LogP7.75
Rot. Bonds20

About 1-(4-hydroxyphenyl)-3-(octadecoxymethyl)urea

1-(4-hydroxyphenyl)-3-(octadecoxymethyl)urea (PubChem CID 58971821) has the molecular formula C26H46N2O3 and a molecular weight of 434.67 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-3-(octadecoxymethyl)urea.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-3-(octadecoxymethyl)urea
PubChem CID58971821
Molecular FormulaC26H46N2O3
Molecular Weight434.67 g/mol
Exact Mass434.35
IUPAC Name1-(4-hydroxyphenyl)-3-(octadecoxymethyl)urea
SMILESCCCCCCCCCCCCCCCCCCOCNC(=O)Nc1ccc(O)cc1
InChIInChI=1S/C26H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-23-27-26(30)28-24-18-20-25(29)21-19-24/h18-21,29H,2-17,22-23H2,1H3,(H2,27,28,30)
InChIKeyLIQURWFOVHAWIY-UHFFFAOYSA-N
XLogP7.75
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea
CID 18183904
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215
1,3-bis(hexoxymethyl)urea
CID 88804081
N-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide
CID 18983779
octyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 54463320
1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea
CID 70999279
N-(4-hydroxyphenyl)-8-(octadecylcarbamoylamino)octanamide
CID 59961331
octadecyl N-[4-[(4-hydroxyphenyl)sulfamoyl]phenyl]carbamate
CID 19594257
4-[5-[heptadecyl(hydroxymethyl)amino]pentoxymethylamino]phenol
CID 58904322
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
1-(4-bromophenyl)-3-(2-methoxyethoxymethyl)urea
CID 108894240

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-3-(octadecoxymethyl)urea?
The IUPAC name of 1-(4-hydroxyphenyl)-3-(octadecoxymethyl)urea (CID 58971821) is 1-(4-hydroxyphenyl)-3-(octadecoxymethyl)urea.
What is the SMILES notation for 1-(4-hydroxyphenyl)-3-(octadecoxymethyl)urea?
The canonical SMILES for 1-(4-hydroxyphenyl)-3-(octadecoxymethyl)urea is CCCCCCCCCCCCCCCCCCOCNC(=O)Nc1ccc(O)cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)-3-(octadecoxymethyl)urea?
The InChIKey is LIQURWFOVHAWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-23-27-26(30)28-24-18-20-25(29)21-19-24/h18-21,29H,2-17,22-23H2,1H3,(H2,27,28,30).
What are the key properties of 1-(4-hydroxyphenyl)-3-(octadecoxymethyl)urea?
1-(4-hydroxyphenyl)-3-(octadecoxymethyl)urea has a molecular weight of 434.67 g/mol, XLogP of 7.75, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-3-(octadecoxymethyl)urea is sourced from PubChem (CID 58971821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).