N-[4-(icosanoylamino)phenyl]icosanamide

C46H84N2O2 — CID 101291044

IUPACN-[4-(icosanoylamino)phenyl]icosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(NC(=O)CCCCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C46H84N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)47-43-39-41-44(42-40-43)48-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-42H,3-38H2,1-2H3,(H,47,49)(H,48,50)
InChIKeyVKMIUIDFBBRRBT-UHFFFAOYSA-N
MW697.19 g/mol
LogP15.65
Rot. Bonds38

About N-[4-(icosanoylamino)phenyl]icosanamide

N-[4-(icosanoylamino)phenyl]icosanamide (PubChem CID 101291044) has the molecular formula C46H84N2O2 and a molecular weight of 697.19 g/mol. Its IUPAC name is N-[4-(icosanoylamino)phenyl]icosanamide.

Molecular Properties

Compound NameN-[4-(icosanoylamino)phenyl]icosanamide
PubChem CID101291044
Molecular FormulaC46H84N2O2
Molecular Weight697.19 g/mol
Exact Mass696.65
IUPAC NameN-[4-(icosanoylamino)phenyl]icosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(NC(=O)CCCCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C46H84N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)47-43-39-41-44(42-40-43)48-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-42H,3-38H2,1-2H3,(H,47,49)(H,48,50)
InChIKeyVKMIUIDFBBRRBT-UHFFFAOYSA-N
XLogP15.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.19
LogP ≤ 515.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-(4-heptylphenyl)heptanamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-(icosanoylamino)phenyl]icosanamide?
The IUPAC name of N-[4-(icosanoylamino)phenyl]icosanamide (CID 101291044) is N-[4-(icosanoylamino)phenyl]icosanamide.
What is the SMILES notation for N-[4-(icosanoylamino)phenyl]icosanamide?
The canonical SMILES for N-[4-(icosanoylamino)phenyl]icosanamide is CCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(NC(=O)CCCCCCCCCCCCCCCCCCC)cc1.
What is the InChIKey of N-[4-(icosanoylamino)phenyl]icosanamide?
The InChIKey is VKMIUIDFBBRRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H84N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)47-43-39-41-44(42-40-43)48-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-42H,3-38H2,1-2H3,(H,47,49)(H,48,50).
What are the key properties of N-[4-(icosanoylamino)phenyl]icosanamide?
N-[4-(icosanoylamino)phenyl]icosanamide has a molecular weight of 697.19 g/mol, XLogP of 15.65, 38 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(icosanoylamino)phenyl]icosanamide is sourced from PubChem (CID 101291044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).