N-[(octadecanoylamino)methyl]tetracosanamide

C43H86N2O2 — CID 123600092

IUPACN-[(octadecanoylamino)methyl]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCNC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H86N2O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-43(47)45-41-44-42(46)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3,(H,44,46)(H,45,47)
InChIKeyBXHQUMVNYDHYPG-UHFFFAOYSA-N
MW663.17 g/mol
LogP14.04
Rot. Bonds40

About N-[(octadecanoylamino)methyl]tetracosanamide

N-[(octadecanoylamino)methyl]tetracosanamide (PubChem CID 123600092) has the molecular formula C43H86N2O2 and a molecular weight of 663.17 g/mol. Its IUPAC name is N-[(octadecanoylamino)methyl]tetracosanamide.

Molecular Properties

Compound NameN-[(octadecanoylamino)methyl]tetracosanamide
PubChem CID123600092
Molecular FormulaC43H86N2O2
Molecular Weight663.17 g/mol
Exact Mass662.67
IUPAC NameN-[(octadecanoylamino)methyl]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCNC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H86N2O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-43(47)45-41-44-42(46)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3,(H,44,46)(H,45,47)
InChIKeyBXHQUMVNYDHYPG-UHFFFAOYSA-N
XLogP14.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.17
LogP ≤ 514.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-ethylhexadecanamide
CID 18377756
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
N-ethyltridecanamide
CID 23297417
N-[(octadeca-9,12-dienoylamino)methyl]octadeca-9,12-dienamide
CID 54300441
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-(hydroxymethyl)henicosanamide
CID 102116485
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522

Frequently Asked Questions

What is the IUPAC name of N-[(octadecanoylamino)methyl]tetracosanamide?
The IUPAC name of N-[(octadecanoylamino)methyl]tetracosanamide (CID 123600092) is N-[(octadecanoylamino)methyl]tetracosanamide.
What is the SMILES notation for N-[(octadecanoylamino)methyl]tetracosanamide?
The canonical SMILES for N-[(octadecanoylamino)methyl]tetracosanamide is CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCNC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(octadecanoylamino)methyl]tetracosanamide?
The InChIKey is BXHQUMVNYDHYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H86N2O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-43(47)45-41-44-42(46)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3,(H,44,46)(H,45,47).
What are the key properties of N-[(octadecanoylamino)methyl]tetracosanamide?
N-[(octadecanoylamino)methyl]tetracosanamide has a molecular weight of 663.17 g/mol, XLogP of 14.04, 40 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(octadecanoylamino)methyl]tetracosanamide is sourced from PubChem (CID 123600092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).