1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea

C39H72N2O2 — CID 139845203

IUPAC1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)NCc1ccc(O)cc1
InChIInChI=1S/C39H72N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-35-40-39(43)41-36-37-31-33-38(42)34-32-37/h31-34,42H,2-30,35-36H2,1H3,(H2,40,41,43)
InChIKeyICKZUYORCYQTER-UHFFFAOYSA-N
MW601.02 g/mol
LogP12.52
Rot. Bonds32

About 1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea

1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea (PubChem CID 139845203) has the molecular formula C39H72N2O2 and a molecular weight of 601.02 g/mol. Its IUPAC name is 1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea
PubChem CID139845203
Molecular FormulaC39H72N2O2
Molecular Weight601.02 g/mol
Exact Mass600.56
IUPAC Name1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)NCc1ccc(O)cc1
InChIInChI=1S/C39H72N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-35-40-39(43)41-36-37-31-33-38(42)34-32-37/h31-34,42H,2-30,35-36H2,1H3,(H2,40,41,43)
InChIKeyICKZUYORCYQTER-UHFFFAOYSA-N
XLogP12.52
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.02
LogP ≤ 512.52
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-[(4-hydroxyphenyl)methyl]-3-pentadecylurea
CID 19597068
1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea
CID 139845221
N'-[(4-hydroxyphenyl)methyl]-N-triacontyloxamide
CID 139845207
1-[3-(4-hydroxyphenyl)propyl]-3-tridecylurea
CID 19597044
1-decyl-3-[10-(4-hydroxyphenyl)decyl]urea
CID 18183954
N-docosyl-N'-[(4-hydroxyphenyl)methyl]oxamide
CID 19597122
1-[3-(4-hydroxyphenyl)propyl]-3-tetradecylurea
CID 19597070
1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea
CID 18183924
1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea
CID 19597093
1-[(4-methylphenyl)methyl]-3-pentylurea
CID 3834489
1-[(4-fluorophenyl)methyl]-3-pentylurea
CID 38154712
1-(11-decylsulfanylundecyl)-3-[(4-hydroxyphenyl)methylamino]urea
CID 139985310

Frequently Asked Questions

What is the IUPAC name of 1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea?
The IUPAC name of 1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea (CID 139845203) is 1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea.
What is the SMILES notation for 1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea?
The canonical SMILES for 1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)NCc1ccc(O)cc1.
What is the InChIKey of 1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea?
The InChIKey is ICKZUYORCYQTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-35-40-39(43)41-36-37-31-33-38(42)34-32-37/h31-34,42H,2-30,35-36H2,1H3,(H2,40,41,43).
What are the key properties of 1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea?
1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea has a molecular weight of 601.02 g/mol, XLogP of 12.52, 32 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea is sourced from PubChem (CID 139845203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).