3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide

C43H88N4O3 — CID 58040549

IUPAC3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide
SMILESCCCCCCCCCCCCCCCNC(=O)CCN(CCC(=O)NCCCCCCCCCCCCCCC)CCN(CCC)CCO
InChIInChI=1S/C43H88N4O3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-33-44-42(49)31-36-47(39-38-46(35-6-3)40-41-48)37-32-43(50)45-34-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h48H,4-41H2,1-3H3,(H,44,49)(H,45,50)
InChIKeyIJHMGCLXMCRPND-UHFFFAOYSA-N
MW709.20 g/mol
LogP10.19
Rot. Bonds41

About 3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide

3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide (PubChem CID 58040549) has the molecular formula C43H88N4O3 and a molecular weight of 709.20 g/mol. Its IUPAC name is 3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide.

Molecular Properties

Compound Name3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide
PubChem CID58040549
Molecular FormulaC43H88N4O3
Molecular Weight709.20 g/mol
Exact Mass708.69
IUPAC Name3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide
SMILESCCCCCCCCCCCCCCCNC(=O)CCN(CCC(=O)NCCCCCCCCCCCCCCC)CCN(CCC)CCO
InChIInChI=1S/C43H88N4O3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-33-44-42(49)31-36-47(39-38-46(35-6-3)40-41-48)37-32-43(50)45-34-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h48H,4-41H2,1-3H3,(H,44,49)(H,45,50)
InChIKeyIJHMGCLXMCRPND-UHFFFAOYSA-N
XLogP10.19
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.20
LogP ≤ 510.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-dodecyl-3-[hexyl(2-hydroxyethyl)amino]propanamide
CID 58105400
3-[2-[bis(2-hydroxyethyl)amino]ethylamino]-N-pentadecylpropanamide;3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide
CID 161095929
3-[3-[2-[3-[bis[3-oxo-3-(undecylamino)propyl]amino]propyl-propylamino]ethyl-propylamino]propyl-[3-oxo-3-(undecylamino)propyl]amino]-N-undecylpropanamide
CID 168851386
3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-decylpropanamide
CID 118180367
3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 46241399
3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide
CID 58105724
3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[2-[[3-(dodecylamino)-3-oxopropyl]-[3-oxo-3-(tridecylamino)propyl]amino]ethyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide
CID 139468441
3-[2-hydroxyethyl(5-hydroxypentyl)amino]-N-pentadecylpropanamide
CID 58040540
N-hexadecyl-3-[2-[2-hydroxyethyl(propyl)amino]ethylamino]propanamide
CID 58105699
3-[2-[bis(3-oxohexadecyl)amino]ethyl-propylamino]-N-dodecylpropanamide
CID 158009319
3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 58105445
3-(dibutylamino)-N-dodecylpropanamide
CID 123574973

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide?
The IUPAC name of 3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide (CID 58040549) is 3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide.
What is the SMILES notation for 3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide?
The canonical SMILES for 3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide is CCCCCCCCCCCCCCCNC(=O)CCN(CCC(=O)NCCCCCCCCCCCCCCC)CCN(CCC)CCO.
What is the InChIKey of 3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide?
The InChIKey is IJHMGCLXMCRPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H88N4O3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-33-44-42(49)31-36-47(39-38-46(35-6-3)40-41-48)37-32-43(50)45-34-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h48H,4-41H2,1-3H3,(H,44,49)(H,45,50).
What are the key properties of 3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide?
3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide has a molecular weight of 709.20 g/mol, XLogP of 10.19, 41 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide is sourced from PubChem (CID 58040549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).