3-[3-[bis(2-hydroxyethyl)amino]propylamino]-N-hexadecylpropanamide

C26H55N3O3 — CID 58040536

IUPAC3-[3-[bis(2-hydroxyethyl)amino]propylamino]-N-hexadecylpropanamide
SMILESCCCCCCCCCCCCCCCCNC(=O)CCNCCCN(CCO)CCO
InChIInChI=1S/C26H55N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-26(32)17-20-27-18-16-21-29(22-24-30)23-25-31/h27,30-31H,2-25H2,1H3,(H,28,32)
InChIKeyPPJFJZNQFVIDMZ-UHFFFAOYSA-N
MW457.74 g/mol
LogP4.24
Rot. Bonds26

About 3-[3-[bis(2-hydroxyethyl)amino]propylamino]-N-hexadecylpropanamide

3-[3-[bis(2-hydroxyethyl)amino]propylamino]-N-hexadecylpropanamide (PubChem CID 58040536) has the molecular formula C26H55N3O3 and a molecular weight of 457.74 g/mol. Its IUPAC name is 3-[3-[bis(2-hydroxyethyl)amino]propylamino]-N-hexadecylpropanamide.

Molecular Properties

Compound Name3-[3-[bis(2-hydroxyethyl)amino]propylamino]-N-hexadecylpropanamide
PubChem CID58040536
Molecular FormulaC26H55N3O3
Molecular Weight457.74 g/mol
Exact Mass457.42
IUPAC Name3-[3-[bis(2-hydroxyethyl)amino]propylamino]-N-hexadecylpropanamide
SMILESCCCCCCCCCCCCCCCCNC(=O)CCNCCCN(CCO)CCO
InChIInChI=1S/C26H55N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-26(32)17-20-27-18-16-21-29(22-24-30)23-25-31/h27,30-31H,2-25H2,1H3,(H,28,32)
InChIKeyPPJFJZNQFVIDMZ-UHFFFAOYSA-N
XLogP4.24
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.74
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide
CID 46240570
N-hexadecyl-3-[2-[2-hydroxyethyl(propyl)amino]ethylamino]propanamide
CID 58105699
N-dodecyl-3-[[3-(dodecylamino)-3-oxopropyl]-(3-hydroxypropyl)amino]propanamide;N-dodecyl-3-(3-hydroxypropylamino)propanamide;methane
CID 159916447
3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[4-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propylamino]butyl]amino]-N-dodecylpropanamide;3-[3-[4-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[3-(dodecylamino)-3-oxopropyl]amino]butylamino]propylamino]-N-dodecylpropanamide
CID 160695132
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
N-dodecyl-3-(3-hydroxypropylamino)propanamide
CID 58164940
3-(hexylamino)-N-tetradecylpropanamide
CID 58105395
3-[2-hydroxyethyl(5-hydroxypentyl)amino]-N-pentadecylpropanamide
CID 58040540
3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide
CID 58040549
3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 58105445
12-[3-hydroxypropyl-[12-(nonylamino)-12-oxododecyl]amino]-N-nonyldodecanamide
CID 142490959

Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis(2-hydroxyethyl)amino]propylamino]-N-hexadecylpropanamide?
The IUPAC name of 3-[3-[bis(2-hydroxyethyl)amino]propylamino]-N-hexadecylpropanamide (CID 58040536) is 3-[3-[bis(2-hydroxyethyl)amino]propylamino]-N-hexadecylpropanamide.
What is the SMILES notation for 3-[3-[bis(2-hydroxyethyl)amino]propylamino]-N-hexadecylpropanamide?
The canonical SMILES for 3-[3-[bis(2-hydroxyethyl)amino]propylamino]-N-hexadecylpropanamide is CCCCCCCCCCCCCCCCNC(=O)CCNCCCN(CCO)CCO.
What is the InChIKey of 3-[3-[bis(2-hydroxyethyl)amino]propylamino]-N-hexadecylpropanamide?
The InChIKey is PPJFJZNQFVIDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-26(32)17-20-27-18-16-21-29(22-24-30)23-25-31/h27,30-31H,2-25H2,1H3,(H,28,32).
What are the key properties of 3-[3-[bis(2-hydroxyethyl)amino]propylamino]-N-hexadecylpropanamide?
3-[3-[bis(2-hydroxyethyl)amino]propylamino]-N-hexadecylpropanamide has a molecular weight of 457.74 g/mol, XLogP of 4.24, 26 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis(2-hydroxyethyl)amino]propylamino]-N-hexadecylpropanamide is sourced from PubChem (CID 58040536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).