N-[4-(docosanoylamino)butyl]docosanamide

C48H96N2O2 — CID 87333313

IUPACN-[4-(docosanoylamino)butyl]docosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H96N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-47(51)49-45-41-42-46-50-48(52)44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3,(H,49,51)(H,50,52)
InChIKeyWKULGMMCWGXLNI-UHFFFAOYSA-N
MW733.31 g/mol
LogP15.64
Rot. Bonds45

About N-[4-(docosanoylamino)butyl]docosanamide

N-[4-(docosanoylamino)butyl]docosanamide (PubChem CID 87333313) has the molecular formula C48H96N2O2 and a molecular weight of 733.31 g/mol. Its IUPAC name is N-[4-(docosanoylamino)butyl]docosanamide.

Molecular Properties

Compound NameN-[4-(docosanoylamino)butyl]docosanamide
PubChem CID87333313
Molecular FormulaC48H96N2O2
Molecular Weight733.31 g/mol
Exact Mass732.75
IUPAC NameN-[4-(docosanoylamino)butyl]docosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H96N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-47(51)49-45-41-42-46-50-48(52)44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3,(H,49,51)(H,50,52)
InChIKeyWKULGMMCWGXLNI-UHFFFAOYSA-N
XLogP15.64
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds45
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.31
LogP ≤ 515.64
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

N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-nonyltridecanamide
CID 154228217
N-pentylicosanamide
CID 139961886
N-hexadecylhexanamide
CID 4953738

Frequently Asked Questions

What is the IUPAC name of N-[4-(docosanoylamino)butyl]docosanamide?
The IUPAC name of N-[4-(docosanoylamino)butyl]docosanamide (CID 87333313) is N-[4-(docosanoylamino)butyl]docosanamide.
What is the SMILES notation for N-[4-(docosanoylamino)butyl]docosanamide?
The canonical SMILES for N-[4-(docosanoylamino)butyl]docosanamide is CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[4-(docosanoylamino)butyl]docosanamide?
The InChIKey is WKULGMMCWGXLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H96N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-47(51)49-45-41-42-46-50-48(52)44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3,(H,49,51)(H,50,52).
What are the key properties of N-[4-(docosanoylamino)butyl]docosanamide?
N-[4-(docosanoylamino)butyl]docosanamide has a molecular weight of 733.31 g/mol, XLogP of 15.64, 45 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(docosanoylamino)butyl]docosanamide is sourced from PubChem (CID 87333313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).