N-[1-(hexadecanoylamino)-1-(1-hydroxyethylamino)propyl]hexadecanamide

C37H75N3O3 — CID 87067994

IUPACN-[1-(hexadecanoylamino)-1-(1-hydroxyethylamino)propyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NC(CC)(NC(=O)CCCCCCCCCCCCCCC)NC(C)O
InChIInChI=1S/C37H75N3O3/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-35(42)39-37(7-3,38-34(4)41)40-36(43)33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h34,38,41H,5-33H2,1-4H3,(H,39,42)(H,40,43)
InChIKeySKCUIICHTFIBKR-UHFFFAOYSA-N
MW610.03 g/mol
LogP10.17
Rot. Bonds33

About N-[1-(hexadecanoylamino)-1-(1-hydroxyethylamino)propyl]hexadecanamide

N-[1-(hexadecanoylamino)-1-(1-hydroxyethylamino)propyl]hexadecanamide (PubChem CID 87067994) has the molecular formula C37H75N3O3 and a molecular weight of 610.03 g/mol. Its IUPAC name is N-[1-(hexadecanoylamino)-1-(1-hydroxyethylamino)propyl]hexadecanamide.

Molecular Properties

Compound NameN-[1-(hexadecanoylamino)-1-(1-hydroxyethylamino)propyl]hexadecanamide
PubChem CID87067994
Molecular FormulaC37H75N3O3
Molecular Weight610.03 g/mol
Exact Mass609.58
IUPAC NameN-[1-(hexadecanoylamino)-1-(1-hydroxyethylamino)propyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NC(CC)(NC(=O)CCCCCCCCCCCCCCC)NC(C)O
InChIInChI=1S/C37H75N3O3/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-35(42)39-37(7-3,38-34(4)41)40-36(43)33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h34,38,41H,5-33H2,1-4H3,(H,39,42)(H,40,43)
InChIKeySKCUIICHTFIBKR-UHFFFAOYSA-N
XLogP10.17
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.03
LogP ≤ 510.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[1-(hexadecanoylamino)-1-(3-hydroxypropylamino)propyl]hexadecanamide
CID 87067970
N-(2-hydroxypropan-2-yl)heptanamide
CID 139307065
N-(3-methylpentan-3-yl)hexanamide
CID 90883485
N-[3-(hydroxymethyl)pentan-3-yl]octanamide
CID 55082633
N-[3-(hydroxymethyl)pentan-3-yl]dodecanamide
CID 65427888
N-(1-amino-2,3-dimethylbutan-2-yl)decanamide
CID 115310393
N-(3-hydroxy-2-methylhexan-3-yl)octadecanamide
CID 18538189
N-(1-amino-2,3-dimethylbutan-2-yl)octanamide
CID 81486540
N-(1-amino-2,4-dimethylpentan-2-yl)heptanamide
CID 115737471
N-(1-hydroxyethyl)dodecanamide;sulfuric acid
CID 23284079
N-[3-(aminomethyl)pentan-3-yl]octanamide
CID 63767635
N-(2-hydroxypropyl)nonadecanamide
CID 102118860

Frequently Asked Questions

What is the IUPAC name of N-[1-(hexadecanoylamino)-1-(1-hydroxyethylamino)propyl]hexadecanamide?
The IUPAC name of N-[1-(hexadecanoylamino)-1-(1-hydroxyethylamino)propyl]hexadecanamide (CID 87067994) is N-[1-(hexadecanoylamino)-1-(1-hydroxyethylamino)propyl]hexadecanamide.
What is the SMILES notation for N-[1-(hexadecanoylamino)-1-(1-hydroxyethylamino)propyl]hexadecanamide?
The canonical SMILES for N-[1-(hexadecanoylamino)-1-(1-hydroxyethylamino)propyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NC(CC)(NC(=O)CCCCCCCCCCCCCCC)NC(C)O.
What is the InChIKey of N-[1-(hexadecanoylamino)-1-(1-hydroxyethylamino)propyl]hexadecanamide?
The InChIKey is SKCUIICHTFIBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H75N3O3/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-35(42)39-37(7-3,38-34(4)41)40-36(43)33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h34,38,41H,5-33H2,1-4H3,(H,39,42)(H,40,43).
What are the key properties of N-[1-(hexadecanoylamino)-1-(1-hydroxyethylamino)propyl]hexadecanamide?
N-[1-(hexadecanoylamino)-1-(1-hydroxyethylamino)propyl]hexadecanamide has a molecular weight of 610.03 g/mol, XLogP of 10.17, 33 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hexadecanoylamino)-1-(1-hydroxyethylamino)propyl]hexadecanamide is sourced from PubChem (CID 87067994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).