2-[1-(octadecanoylamino)ethyl]octadecanamide

C38H76N2O2 — CID 22720109

IUPAC2-[1-(octadecanoylamino)ethyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(C)C(CCCCCCCCCCCCCCCC)C(N)=O
InChIInChI=1S/C38H76N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(41)40-35(3)36(38(39)42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-36H,4-34H2,1-3H3,(H2,39,42)(H,40,41)
InChIKeyXNMXPXZXUXZPAD-UHFFFAOYSA-N
MW593.04 g/mol
LogP11.73
Rot. Bonds34

About 2-[1-(octadecanoylamino)ethyl]octadecanamide

2-[1-(octadecanoylamino)ethyl]octadecanamide (PubChem CID 22720109) has the molecular formula C38H76N2O2 and a molecular weight of 593.04 g/mol. Its IUPAC name is 2-[1-(octadecanoylamino)ethyl]octadecanamide.

Molecular Properties

Compound Name2-[1-(octadecanoylamino)ethyl]octadecanamide
PubChem CID22720109
Molecular FormulaC38H76N2O2
Molecular Weight593.04 g/mol
Exact Mass592.59
IUPAC Name2-[1-(octadecanoylamino)ethyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(C)C(CCCCCCCCCCCCCCCC)C(N)=O
InChIInChI=1S/C38H76N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(41)40-35(3)36(38(39)42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-36H,4-34H2,1-3H3,(H2,39,42)(H,40,41)
InChIKeyXNMXPXZXUXZPAD-UHFFFAOYSA-N
XLogP11.73
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.04
LogP ≤ 511.73
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

(Z)-N-(3-carbamoyltridecan-2-yl)octadec-9-enamide
CID 175075268
N-[(2S,3R)-3-hydroxyoctadecan-2-yl]hexacosanamide
CID 73242205
N-heptan-2-yldodecanamide
CID 3484810
N-octadecan-2-ylhexadecanamide
CID 87600664
3-methyl-2-tetradecylhenicosanamide
CID 175222412
N-pentan-2-ylundecanamide
CID 173258559
2-(1-aminoethyl)hexadecanamide
CID 18355676
N-(6-aminohexan-2-yl)octanamide
CID 123172105
N-(4-aminobutan-2-yl)octanamide
CID 62087208
N-(4-hydroxy-3-methylbutan-2-yl)decanamide
CID 115770870
N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)dodecanamide
CID 65448032
(Z)-2-icosan-2-yldocos-13-enamide
CID 175222534

Frequently Asked Questions

What is the IUPAC name of 2-[1-(octadecanoylamino)ethyl]octadecanamide?
The IUPAC name of 2-[1-(octadecanoylamino)ethyl]octadecanamide (CID 22720109) is 2-[1-(octadecanoylamino)ethyl]octadecanamide.
What is the SMILES notation for 2-[1-(octadecanoylamino)ethyl]octadecanamide?
The canonical SMILES for 2-[1-(octadecanoylamino)ethyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NC(C)C(CCCCCCCCCCCCCCCC)C(N)=O.
What is the InChIKey of 2-[1-(octadecanoylamino)ethyl]octadecanamide?
The InChIKey is XNMXPXZXUXZPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(41)40-35(3)36(38(39)42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-36H,4-34H2,1-3H3,(H2,39,42)(H,40,41).
What are the key properties of 2-[1-(octadecanoylamino)ethyl]octadecanamide?
2-[1-(octadecanoylamino)ethyl]octadecanamide has a molecular weight of 593.04 g/mol, XLogP of 11.73, 34 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(octadecanoylamino)ethyl]octadecanamide is sourced from PubChem (CID 22720109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).