3-[2-aminoethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide

C36H74N4O2 — CID 46241401

IUPAC3-[2-aminoethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
SMILESCCCCCCCCCCCCCCNC(=O)CCN(CCN)CCC(=O)NCCCCCCCCCCCCCC
InChIInChI=1S/C36H74N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-38-35(41)27-32-40(34-29-37)33-28-36(42)39-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34,37H2,1-2H3,(H,38,41)(H,39,42)
InChIKeyNJOBOMYLTJQOGR-UHFFFAOYSA-N
MW595.01 g/mol
LogP8.66
Rot. Bonds34

About 3-[2-aminoethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide

3-[2-aminoethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide (PubChem CID 46241401) has the molecular formula C36H74N4O2 and a molecular weight of 595.01 g/mol. Its IUPAC name is 3-[2-aminoethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide.

Molecular Properties

Compound Name3-[2-aminoethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
PubChem CID46241401
Molecular FormulaC36H74N4O2
Molecular Weight595.01 g/mol
Exact Mass594.58
IUPAC Name3-[2-aminoethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
SMILESCCCCCCCCCCCCCCNC(=O)CCN(CCN)CCC(=O)NCCCCCCCCCCCCCC
InChIInChI=1S/C36H74N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-38-35(41)27-32-40(34-29-37)33-28-36(42)39-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34,37H2,1-2H3,(H,38,41)(H,39,42)
InChIKeyNJOBOMYLTJQOGR-UHFFFAOYSA-N
XLogP8.66
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 58.66
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-aminoethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide?
The IUPAC name of 3-[2-aminoethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide (CID 46241401) is 3-[2-aminoethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide.
What is the SMILES notation for 3-[2-aminoethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide?
The canonical SMILES for 3-[2-aminoethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide is CCCCCCCCCCCCCCNC(=O)CCN(CCN)CCC(=O)NCCCCCCCCCCCCCC.
What is the InChIKey of 3-[2-aminoethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide?
The InChIKey is NJOBOMYLTJQOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-38-35(41)27-32-40(34-29-37)33-28-36(42)39-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34,37H2,1-2H3,(H,38,41)(H,39,42).
What are the key properties of 3-[2-aminoethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide?
3-[2-aminoethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide has a molecular weight of 595.01 g/mol, XLogP of 8.66, 34 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-aminoethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide is sourced from PubChem (CID 46241401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).