3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide

C38H77N3O3 — CID 58105445

IUPAC3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
SMILESCCCCCCCCCCCCCCNC(=O)CCN(CCCCO)CCC(=O)NCCCCCCCCCCCCCC
InChIInChI=1S/C38H77N3O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-39-37(43)29-34-41(33-27-28-36-42)35-30-38(44)40-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h42H,3-36H2,1-2H3,(H,39,43)(H,40,44)
InChIKeyRXKDTURYFJAJOJ-UHFFFAOYSA-N
MW624.05 g/mol
LogP9.48
Rot. Bonds36

About 3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide

3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide (PubChem CID 58105445) has the molecular formula C38H77N3O3 and a molecular weight of 624.05 g/mol. Its IUPAC name is 3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide.

Molecular Properties

Compound Name3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
PubChem CID58105445
Molecular FormulaC38H77N3O3
Molecular Weight624.05 g/mol
Exact Mass623.60
IUPAC Name3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
SMILESCCCCCCCCCCCCCCNC(=O)CCN(CCCCO)CCC(=O)NCCCCCCCCCCCCCC
InChIInChI=1S/C38H77N3O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-39-37(43)29-34-41(33-27-28-36-42)35-30-38(44)40-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h42H,3-36H2,1-2H3,(H,39,43)(H,40,44)
InChIKeyRXKDTURYFJAJOJ-UHFFFAOYSA-N
XLogP9.48
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.05
LogP ≤ 59.48
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

3-[2-hydroxyethyl(5-hydroxypentyl)amino]-N-pentadecylpropanamide
CID 58040540
N-dodecyl-3-[hexyl(2-hydroxyethyl)amino]propanamide
CID 58105400
3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide
CID 174289694
12-[3-hydroxypropyl-[12-(nonylamino)-12-oxododecyl]amino]-N-nonyldodecanamide
CID 142490959
3-(dibutylamino)-N-dodecylpropanamide
CID 123574973
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-[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-[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
N'-[4-(dibutylamino)butyl]-N-dodecylbutanediamide
CID 146463199
3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide
CID 58040549
3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide
CID 46240570

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide?
The IUPAC name of 3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide (CID 58105445) is 3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide.
What is the SMILES notation for 3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide?
The canonical SMILES for 3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide is CCCCCCCCCCCCCCNC(=O)CCN(CCCCO)CCC(=O)NCCCCCCCCCCCCCC.
What is the InChIKey of 3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide?
The InChIKey is RXKDTURYFJAJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H77N3O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-39-37(43)29-34-41(33-27-28-36-42)35-30-38(44)40-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h42H,3-36H2,1-2H3,(H,39,43)(H,40,44).
What are the key properties of 3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide?
3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide has a molecular weight of 624.05 g/mol, XLogP of 9.48, 36 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide is sourced from PubChem (CID 58105445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).