1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea

C26H46N2O2 — CID 19597093

IUPAC1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea
SMILESCCCCCCCCCCCCCCCCNC(=O)NCCCc1ccc(O)cc1
InChIInChI=1S/C26H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-26(30)28-23-16-17-24-18-20-25(29)21-19-24/h18-21,29H,2-17,22-23H2,1H3,(H2,27,28,30)
InChIKeyDJTCUYQKMUODTA-UHFFFAOYSA-N
MW418.67 g/mol
LogP7.11
Rot. Bonds19

About 1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea

1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea (PubChem CID 19597093) has the molecular formula C26H46N2O2 and a molecular weight of 418.67 g/mol. Its IUPAC name is 1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea.

Molecular Properties

Compound Name1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea
PubChem CID19597093
Molecular FormulaC26H46N2O2
Molecular Weight418.67 g/mol
Exact Mass418.36
IUPAC Name1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea
SMILESCCCCCCCCCCCCCCCCNC(=O)NCCCc1ccc(O)cc1
InChIInChI=1S/C26H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-26(30)28-23-16-17-24-18-20-25(29)21-19-24/h18-21,29H,2-17,22-23H2,1H3,(H2,27,28,30)
InChIKeyDJTCUYQKMUODTA-UHFFFAOYSA-N
XLogP7.11
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 57.11
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-[3-(4-hydroxyphenyl)propyl]-3-tetradecylurea
CID 19597070
1-decyl-3-[10-(4-hydroxyphenyl)decyl]urea
CID 18183954
1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea
CID 18183924
N-dodecyl-N'-[3-(4-hydroxyphenyl)propyl]oxamide
CID 19597062
1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea
CID 139845221
1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea
CID 139845203
1-[(4-hydroxyphenyl)methyl]-3-pentadecylurea
CID 19597068
N'-[2-(4-hydroxyphenyl)ethyl]-N-octadecyloxamide
CID 18983792
N-dodecyl-2-(4-hydroxyphenyl)acetamide
CID 19597088
2-(4-hydroxyphenyl)-N-octylacetamide
CID 13309827
N'-[(4-hydroxyphenyl)methyl]-N-triacontyloxamide
CID 139845207

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea?
The IUPAC name of 1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea (CID 19597093) is 1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea.
What is the SMILES notation for 1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea?
The canonical SMILES for 1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea is CCCCCCCCCCCCCCCCNC(=O)NCCCc1ccc(O)cc1.
What is the InChIKey of 1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea?
The InChIKey is DJTCUYQKMUODTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-26(30)28-23-16-17-24-18-20-25(29)21-19-24/h18-21,29H,2-17,22-23H2,1H3,(H2,27,28,30).
What are the key properties of 1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea?
1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea has a molecular weight of 418.67 g/mol, XLogP of 7.11, 19 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea is sourced from PubChem (CID 19597093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).