N-(2,3-dihydroxypropyl)-N-[2-(octadecylamino)-2-oxoethyl]hexadecanamide

C39H78N2O4 — CID 153406102

IUPACN-(2,3-dihydroxypropyl)-N-[2-(octadecylamino)-2-oxoethyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CN(CC(O)CO)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H78N2O4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-40-38(44)35-41(34-37(43)36-42)39(45)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h37,42-43H,3-36H2,1-2H3,(H,40,44)
InChIKeyPXLXCPCTIVGFRV-UHFFFAOYSA-N
MW639.06 g/mol
LogP10.03
Rot. Bonds36

About N-(2,3-dihydroxypropyl)-N-[2-(octadecylamino)-2-oxoethyl]hexadecanamide

N-(2,3-dihydroxypropyl)-N-[2-(octadecylamino)-2-oxoethyl]hexadecanamide (PubChem CID 153406102) has the molecular formula C39H78N2O4 and a molecular weight of 639.06 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-N-[2-(octadecylamino)-2-oxoethyl]hexadecanamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-N-[2-(octadecylamino)-2-oxoethyl]hexadecanamide
PubChem CID153406102
Molecular FormulaC39H78N2O4
Molecular Weight639.06 g/mol
Exact Mass638.60
IUPAC NameN-(2,3-dihydroxypropyl)-N-[2-(octadecylamino)-2-oxoethyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CN(CC(O)CO)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H78N2O4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-40-38(44)35-41(34-37(43)36-42)39(45)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h37,42-43H,3-36H2,1-2H3,(H,40,44)
InChIKeyPXLXCPCTIVGFRV-UHFFFAOYSA-N
XLogP10.03
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.06
LogP ≤ 510.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dodecylamino)-2-oxoethyl]-N-(2-hydroxyethyl)dodecanamide
CID 59053098
N-(2,3-dihydroxypropyl)-N-hexadecylhexanamide
CID 18999305
N-(2,3-dihydroxypropyl)-N-(3-hexadecoxy-2-hydroxypropyl)hexadecanamide
CID 19982435
N',N'-dioctadecyl-N-pentylhexanediamide
CID 174301276
7-hydroxy-N-octadecyloctadecanamide
CID 57160535
N-[5-(dimethylamino)-4-hydroxypentyl]octadecanamide;phosphoric acid
CID 174874893
N-[2-[2,3-dihydroxypropyl(2-hydroxyethyl)amino]ethyl]tetradecanamide
CID 155083884
2-(dimethylamino)-N-octadecylacetamide;ethane
CID 90860669
N-(16-hydroxyoctadecyl)decanamide
CID 90886549
2,3-dihydroxypropyl 6-(dodecanoylamino)hexanoate
CID 101073695
N-[2-[octanoyl-[2-(octanoylamino)ethyl]amino]ethyl]octanamide
CID 90402751
N-[3-[3-decoxypropyl(2,3-dihydroxypropyl)amino]propyl]octadecanamide
CID 155083895

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-N-[2-(octadecylamino)-2-oxoethyl]hexadecanamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-N-[2-(octadecylamino)-2-oxoethyl]hexadecanamide (CID 153406102) is N-(2,3-dihydroxypropyl)-N-[2-(octadecylamino)-2-oxoethyl]hexadecanamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-N-[2-(octadecylamino)-2-oxoethyl]hexadecanamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-N-[2-(octadecylamino)-2-oxoethyl]hexadecanamide is CCCCCCCCCCCCCCCCCCNC(=O)CN(CC(O)CO)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-(2,3-dihydroxypropyl)-N-[2-(octadecylamino)-2-oxoethyl]hexadecanamide?
The InChIKey is PXLXCPCTIVGFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78N2O4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-40-38(44)35-41(34-37(43)36-42)39(45)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h37,42-43H,3-36H2,1-2H3,(H,40,44).
What are the key properties of N-(2,3-dihydroxypropyl)-N-[2-(octadecylamino)-2-oxoethyl]hexadecanamide?
N-(2,3-dihydroxypropyl)-N-[2-(octadecylamino)-2-oxoethyl]hexadecanamide has a molecular weight of 639.06 g/mol, XLogP of 10.03, 36 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-N-[2-(octadecylamino)-2-oxoethyl]hexadecanamide is sourced from PubChem (CID 153406102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).