2-[2-(dioctylamino)-2-oxoethoxy]-N,N-dioctylpropanamide

C37H74N2O3 — CID 122386572

IUPAC2-[2-(dioctylamino)-2-oxoethoxy]-N,N-dioctylpropanamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)COC(C)C(=O)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C37H74N2O3/c1-6-10-14-18-22-26-30-38(31-27-23-19-15-11-7-2)36(40)34-42-35(5)37(41)39(32-28-24-20-16-12-8-3)33-29-25-21-17-13-9-4/h35H,6-34H2,1-5H3
InChIKeyWHTMDGKHKZCZDV-UHFFFAOYSA-N
MW595.01 g/mol
LogP10.49
Rot. Bonds32

About 2-[2-(dioctylamino)-2-oxoethoxy]-N,N-dioctylpropanamide

2-[2-(dioctylamino)-2-oxoethoxy]-N,N-dioctylpropanamide (PubChem CID 122386572) has the molecular formula C37H74N2O3 and a molecular weight of 595.01 g/mol. Its IUPAC name is 2-[2-(dioctylamino)-2-oxoethoxy]-N,N-dioctylpropanamide.

Molecular Properties

Compound Name2-[2-(dioctylamino)-2-oxoethoxy]-N,N-dioctylpropanamide
PubChem CID122386572
Molecular FormulaC37H74N2O3
Molecular Weight595.01 g/mol
Exact Mass594.57
IUPAC Name2-[2-(dioctylamino)-2-oxoethoxy]-N,N-dioctylpropanamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)COC(C)C(=O)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C37H74N2O3/c1-6-10-14-18-22-26-30-38(31-27-23-19-15-11-7-2)36(40)34-42-35(5)37(41)39(32-28-24-20-16-12-8-3)33-29-25-21-17-13-9-4/h35H,6-34H2,1-5H3
InChIKeyWHTMDGKHKZCZDV-UHFFFAOYSA-N
XLogP10.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dioctylamino)-2-oxoethoxy]-N,N-dioctylpropanamide?
The IUPAC name of 2-[2-(dioctylamino)-2-oxoethoxy]-N,N-dioctylpropanamide (CID 122386572) is 2-[2-(dioctylamino)-2-oxoethoxy]-N,N-dioctylpropanamide.
What is the SMILES notation for 2-[2-(dioctylamino)-2-oxoethoxy]-N,N-dioctylpropanamide?
The canonical SMILES for 2-[2-(dioctylamino)-2-oxoethoxy]-N,N-dioctylpropanamide is CCCCCCCCN(CCCCCCCC)C(=O)COC(C)C(=O)N(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 2-[2-(dioctylamino)-2-oxoethoxy]-N,N-dioctylpropanamide?
The InChIKey is WHTMDGKHKZCZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74N2O3/c1-6-10-14-18-22-26-30-38(31-27-23-19-15-11-7-2)36(40)34-42-35(5)37(41)39(32-28-24-20-16-12-8-3)33-29-25-21-17-13-9-4/h35H,6-34H2,1-5H3.
What are the key properties of 2-[2-(dioctylamino)-2-oxoethoxy]-N,N-dioctylpropanamide?
2-[2-(dioctylamino)-2-oxoethoxy]-N,N-dioctylpropanamide has a molecular weight of 595.01 g/mol, XLogP of 10.49, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dioctylamino)-2-oxoethoxy]-N,N-dioctylpropanamide is sourced from PubChem (CID 122386572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).