N-[1-(hexadecanoylamino)-1-(3-hydroxypropylamino)propyl]hexadecanamide

C38H77N3O3 — CID 87067970

IUPACN-[1-(hexadecanoylamino)-1-(3-hydroxypropylamino)propyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NC(CC)(NCCCO)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H77N3O3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-32-36(43)40-38(6-3,39-34-31-35-42)41-37(44)33-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h39,42H,4-35H2,1-3H3,(H,40,43)(H,41,44)
InChIKeyNUOKGDKWHNKQQL-UHFFFAOYSA-N
MW624.05 g/mol
LogP10.22
Rot. Bonds35

About N-[1-(hexadecanoylamino)-1-(3-hydroxypropylamino)propyl]hexadecanamide

N-[1-(hexadecanoylamino)-1-(3-hydroxypropylamino)propyl]hexadecanamide (PubChem CID 87067970) has the molecular formula C38H77N3O3 and a molecular weight of 624.05 g/mol. Its IUPAC name is N-[1-(hexadecanoylamino)-1-(3-hydroxypropylamino)propyl]hexadecanamide.

Molecular Properties

Compound NameN-[1-(hexadecanoylamino)-1-(3-hydroxypropylamino)propyl]hexadecanamide
PubChem CID87067970
Molecular FormulaC38H77N3O3
Molecular Weight624.05 g/mol
Exact Mass623.60
IUPAC NameN-[1-(hexadecanoylamino)-1-(3-hydroxypropylamino)propyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NC(CC)(NCCCO)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H77N3O3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-32-36(43)40-38(6-3,39-34-31-35-42)41-37(44)33-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h39,42H,4-35H2,1-3H3,(H,40,43)(H,41,44)
InChIKeyNUOKGDKWHNKQQL-UHFFFAOYSA-N
XLogP10.22
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.05
LogP ≤ 510.22
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-(3-hydroxypropyl)docosanamide
CID 87200048
N-[1-(hexadecanoylamino)-1-(1-hydroxyethylamino)propyl]hexadecanamide
CID 87067994
N-[3-(hydroxymethyl)pentan-3-yl]octanamide
CID 55082633
N-[3-(hydroxymethyl)pentan-3-yl]dodecanamide
CID 65427888
N-(2-hydroxypropan-2-yl)heptanamide
CID 139307065
N-(1-hydroxy-2-methylpropan-2-yl)dodecanamide
CID 13410459
18-hydroxy-N-octadecyloctadecanamide
CID 10984479
6-hydroxy-N-tetradecylhexanamide
CID 20542961
N-[2-(ethylamino)butan-2-yl]icosanamide
CID 158301838
N-(2-hydroxyethyl)heptadecanamide
CID 14455158
N-(2-hydroxyethyl)pentacosanamide
CID 14455162
N-(3-methylpentan-3-yl)hexanamide
CID 90883485

Frequently Asked Questions

What is the IUPAC name of N-[1-(hexadecanoylamino)-1-(3-hydroxypropylamino)propyl]hexadecanamide?
The IUPAC name of N-[1-(hexadecanoylamino)-1-(3-hydroxypropylamino)propyl]hexadecanamide (CID 87067970) is N-[1-(hexadecanoylamino)-1-(3-hydroxypropylamino)propyl]hexadecanamide.
What is the SMILES notation for N-[1-(hexadecanoylamino)-1-(3-hydroxypropylamino)propyl]hexadecanamide?
The canonical SMILES for N-[1-(hexadecanoylamino)-1-(3-hydroxypropylamino)propyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NC(CC)(NCCCO)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[1-(hexadecanoylamino)-1-(3-hydroxypropylamino)propyl]hexadecanamide?
The InChIKey is NUOKGDKWHNKQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H77N3O3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-32-36(43)40-38(6-3,39-34-31-35-42)41-37(44)33-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h39,42H,4-35H2,1-3H3,(H,40,43)(H,41,44).
What are the key properties of N-[1-(hexadecanoylamino)-1-(3-hydroxypropylamino)propyl]hexadecanamide?
N-[1-(hexadecanoylamino)-1-(3-hydroxypropylamino)propyl]hexadecanamide has a molecular weight of 624.05 g/mol, XLogP of 10.22, 35 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hexadecanoylamino)-1-(3-hydroxypropylamino)propyl]hexadecanamide is sourced from PubChem (CID 87067970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).