N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide

C38H74N4O4 — CID 154464806

IUPACN-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)C(=O)NCCNC(=O)C(=O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H74N4O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-35(43)37(45)41-33-34-42-38(46)36(44)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)
InChIKeyYEFLLIBHMUPRGG-UHFFFAOYSA-N
MW651.03 g/mol
LogP8.41
Rot. Bonds33

About N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide

N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide (PubChem CID 154464806) has the molecular formula C38H74N4O4 and a molecular weight of 651.03 g/mol. Its IUPAC name is N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide.

Molecular Properties

Compound NameN-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide
PubChem CID154464806
Molecular FormulaC38H74N4O4
Molecular Weight651.03 g/mol
Exact Mass650.57
IUPAC NameN-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)C(=O)NCCNC(=O)C(=O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H74N4O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-35(43)37(45)41-33-34-42-38(46)36(44)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)
InChIKeyYEFLLIBHMUPRGG-UHFFFAOYSA-N
XLogP8.41
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.03
LogP ≤ 58.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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,N'-diheptyloxamide
CID 3417538
methyl 2-[6-[(2-methoxy-2-oxoacetyl)amino]hexylamino]-2-oxoacetate;N-octyl-N'-[6-[[2-(octylamino)-2-oxoacetyl]amino]hexyl]oxamide
CID 158140787
N'-(3-chloropropyl)-N-pentyloxamide
CID 108513677
N-icosyl-2-methylprop-2-enamide
CID 22336363
2-oxo-N-tetradecyloctadecanamide
CID 87948435
N-tetradecylpentanamide
CID 87172595
N'-(3-methylbutyl)-N-pentyloxamide
CID 108521757
N'-[(2R)-butan-2-yl]-N-hexyloxamide
CID 126266523
N-nonadecylacetamide
CID 54574805
N-hexylacetamide
CID 24129
1-butyl-3-octylurea
CID 17269600
N-pentadecylacetamide
CID 12009452

Frequently Asked Questions

What is the IUPAC name of N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide?
The IUPAC name of N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide (CID 154464806) is N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide.
What is the SMILES notation for N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide?
The canonical SMILES for N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide is CCCCCCCCCCCCCCCCNC(=O)C(=O)NCCNC(=O)C(=O)NCCCCCCCCCCCCCCCC.
What is the InChIKey of N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide?
The InChIKey is YEFLLIBHMUPRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74N4O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-35(43)37(45)41-33-34-42-38(46)36(44)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46).
What are the key properties of N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide?
N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide has a molecular weight of 651.03 g/mol, XLogP of 8.41, 33 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide is sourced from PubChem (CID 154464806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).