N-docosyl-N'-[(4-hydroxyphenyl)methyl]oxamide

C31H54N2O3 — CID 19597122

IUPACN-docosyl-N'-[(4-hydroxyphenyl)methyl]oxamide
SMILESCCCCCCCCCCCCCCCCCCCCCCNC(=O)C(=O)NCc1ccc(O)cc1
InChIInChI=1S/C31H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-32-30(35)31(36)33-27-28-22-24-29(34)25-23-28/h22-25,34H,2-21,26-27H2,1H3,(H,32,35)(H,33,36)
InChIKeyKMBLUVWXORTTGV-UHFFFAOYSA-N
MW502.78 g/mol
LogP7.95
Rot. Bonds23

About N-docosyl-N'-[(4-hydroxyphenyl)methyl]oxamide

N-docosyl-N'-[(4-hydroxyphenyl)methyl]oxamide (PubChem CID 19597122) has the molecular formula C31H54N2O3 and a molecular weight of 502.78 g/mol. Its IUPAC name is N-docosyl-N'-[(4-hydroxyphenyl)methyl]oxamide.

Molecular Properties

Compound NameN-docosyl-N'-[(4-hydroxyphenyl)methyl]oxamide
PubChem CID19597122
Molecular FormulaC31H54N2O3
Molecular Weight502.78 g/mol
Exact Mass502.41
IUPAC NameN-docosyl-N'-[(4-hydroxyphenyl)methyl]oxamide
SMILESCCCCCCCCCCCCCCCCCCCCCCNC(=O)C(=O)NCc1ccc(O)cc1
InChIInChI=1S/C31H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-32-30(35)31(36)33-27-28-22-24-29(34)25-23-28/h22-25,34H,2-21,26-27H2,1H3,(H,32,35)(H,33,36)
InChIKeyKMBLUVWXORTTGV-UHFFFAOYSA-N
XLogP7.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 57.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(4-hydroxyphenyl)methyl]-N-triacontyloxamide
CID 139845207
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
N'-[2-(4-hydroxyphenyl)ethyl]-N-octadecyloxamide
CID 18983792
1-[(4-hydroxyphenyl)methyl]-3-pentadecylurea
CID 19597068
N-butyl-N'-[2-(4-hydroxyphenyl)ethyl]oxamide
CID 108502974
N-dodecyl-2-(4-hydroxyphenyl)acetamide
CID 19597088
2-(4-hydroxyphenyl)-N-octylacetamide
CID 13309827
N-pentyl-N'-[(4-sulfamoylphenyl)methyl]oxamide
CID 108520263
4-[(nonadecylamino)methyl]phenol
CID 70039599
1-[3-(4-hydroxyphenyl)propyl]-3-tridecylurea
CID 19597044

Frequently Asked Questions

What is the IUPAC name of N-docosyl-N'-[(4-hydroxyphenyl)methyl]oxamide?
The IUPAC name of N-docosyl-N'-[(4-hydroxyphenyl)methyl]oxamide (CID 19597122) is N-docosyl-N'-[(4-hydroxyphenyl)methyl]oxamide.
What is the SMILES notation for N-docosyl-N'-[(4-hydroxyphenyl)methyl]oxamide?
The canonical SMILES for N-docosyl-N'-[(4-hydroxyphenyl)methyl]oxamide is CCCCCCCCCCCCCCCCCCCCCCNC(=O)C(=O)NCc1ccc(O)cc1.
What is the InChIKey of N-docosyl-N'-[(4-hydroxyphenyl)methyl]oxamide?
The InChIKey is KMBLUVWXORTTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-32-30(35)31(36)33-27-28-22-24-29(34)25-23-28/h22-25,34H,2-21,26-27H2,1H3,(H,32,35)(H,33,36).
What are the key properties of N-docosyl-N'-[(4-hydroxyphenyl)methyl]oxamide?
N-docosyl-N'-[(4-hydroxyphenyl)methyl]oxamide has a molecular weight of 502.78 g/mol, XLogP of 7.95, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-docosyl-N'-[(4-hydroxyphenyl)methyl]oxamide is sourced from PubChem (CID 19597122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).