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

C42H86N4O2 — CID 46241596

IUPAC3-[ethyl-[2-[ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]ethyl]amino]-N-pentadecylpropanamide
SMILESCCCCCCCCCCCCCCCNC(=O)CCN(CC)CCN(CC)CCC(=O)NCCCCCCCCCCCCCCC
InChIInChI=1S/C42H86N4O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-35-43-41(47)33-37-45(7-3)39-40-46(8-4)38-34-42(48)44-36-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h5-40H2,1-4H3,(H,43,47)(H,44,48)
InChIKeyTYBXZIRDZOKIAQ-UHFFFAOYSA-N
MW679.18 g/mol
LogP10.83
Rot. Bonds39

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

3-[ethyl-[2-[ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]ethyl]amino]-N-pentadecylpropanamide (PubChem CID 46241596) has the molecular formula C42H86N4O2 and a molecular weight of 679.18 g/mol. Its IUPAC name is 3-[ethyl-[2-[ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]ethyl]amino]-N-pentadecylpropanamide.

Molecular Properties

Compound Name3-[ethyl-[2-[ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]ethyl]amino]-N-pentadecylpropanamide
PubChem CID46241596
Molecular FormulaC42H86N4O2
Molecular Weight679.18 g/mol
Exact Mass678.68
IUPAC Name3-[ethyl-[2-[ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]ethyl]amino]-N-pentadecylpropanamide
SMILESCCCCCCCCCCCCCCCNC(=O)CCN(CC)CCN(CC)CCC(=O)NCCCCCCCCCCCCCCC
InChIInChI=1S/C42H86N4O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-35-43-41(47)33-37-45(7-3)39-40-46(8-4)38-34-42(48)44-36-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h5-40H2,1-4H3,(H,43,47)(H,44,48)
InChIKeyTYBXZIRDZOKIAQ-UHFFFAOYSA-N
XLogP10.83
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.18
LogP ≤ 510.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[ethyl-[2-[ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]ethyl]amino]-N-pentadecylpropanamide?
The IUPAC name of 3-[ethyl-[2-[ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]ethyl]amino]-N-pentadecylpropanamide (CID 46241596) is 3-[ethyl-[2-[ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]ethyl]amino]-N-pentadecylpropanamide.
What is the SMILES notation for 3-[ethyl-[2-[ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]ethyl]amino]-N-pentadecylpropanamide?
The canonical SMILES for 3-[ethyl-[2-[ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]ethyl]amino]-N-pentadecylpropanamide is CCCCCCCCCCCCCCCNC(=O)CCN(CC)CCN(CC)CCC(=O)NCCCCCCCCCCCCCCC.
What is the InChIKey of 3-[ethyl-[2-[ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]ethyl]amino]-N-pentadecylpropanamide?
The InChIKey is TYBXZIRDZOKIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H86N4O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-35-43-41(47)33-37-45(7-3)39-40-46(8-4)38-34-42(48)44-36-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h5-40H2,1-4H3,(H,43,47)(H,44,48).
What are the key properties of 3-[ethyl-[2-[ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]ethyl]amino]-N-pentadecylpropanamide?
3-[ethyl-[2-[ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]ethyl]amino]-N-pentadecylpropanamide has a molecular weight of 679.18 g/mol, XLogP of 10.83, 39 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-[ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]ethyl]amino]-N-pentadecylpropanamide is sourced from PubChem (CID 46241596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).