2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate

C26H50N2O3 — CID 6366360

IUPAC2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate
SMILESCCCCCCCC/C=C/CCCCCCCCNCCN(CCOC(C)=O)C(C)=O
InChIInChI=1S/C26H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-21-22-28(25(2)29)23-24-31-26(3)30/h11-12,27H,4-10,13-24H2,1-3H3/b12-11+
InChIKeyWBXMSJPVUUSZHF-VAWYXSNFSA-N
MW438.70 g/mol
LogP6.03
Rot. Bonds22

About 2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate

2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate (PubChem CID 6366360) has the molecular formula C26H50N2O3 and a molecular weight of 438.70 g/mol. Its IUPAC name is 2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate
PubChem CID6366360
Molecular FormulaC26H50N2O3
Molecular Weight438.70 g/mol
Exact Mass438.38
IUPAC Name2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate
SMILESCCCCCCCC/C=C/CCCCCCCCNCCN(CCOC(C)=O)C(C)=O
InChIInChI=1S/C26H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-21-22-28(25(2)29)23-24-31-26(3)30/h11-12,27H,4-10,13-24H2,1-3H3/b12-11+
InChIKeyWBXMSJPVUUSZHF-VAWYXSNFSA-N
XLogP6.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate?
The IUPAC name of 2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate (CID 6366360) is 2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate.
What is the SMILES notation for 2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate?
The canonical SMILES for 2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate is CCCCCCCC/C=C/CCCCCCCCNCCN(CCOC(C)=O)C(C)=O.
What is the InChIKey of 2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate?
The InChIKey is WBXMSJPVUUSZHF-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-21-22-28(25(2)29)23-24-31-26(3)30/h11-12,27H,4-10,13-24H2,1-3H3/b12-11+.
What are the key properties of 2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate?
2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate has a molecular weight of 438.70 g/mol, XLogP of 6.03, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate is sourced from PubChem (CID 6366360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).