(2-aminoethylamino) octadecanoate

C20H42N2O2 — CID 87496709

IUPAC(2-aminoethylamino) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)ONCCN
InChIInChI=1S/C20H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)24-22-19-18-21/h22H,2-19,21H2,1H3
InChIKeyMZIYEJMYOLBESG-UHFFFAOYSA-N
MW342.57 g/mol
LogP5.25
Rot. Bonds19

About (2-aminoethylamino) octadecanoate

(2-aminoethylamino) octadecanoate (PubChem CID 87496709) has the molecular formula C20H42N2O2 and a molecular weight of 342.57 g/mol. Its IUPAC name is (2-aminoethylamino) octadecanoate.

Molecular Properties

Compound Name(2-aminoethylamino) octadecanoate
PubChem CID87496709
Molecular FormulaC20H42N2O2
Molecular Weight342.57 g/mol
Exact Mass342.32
IUPAC Name(2-aminoethylamino) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)ONCCN
InChIInChI=1S/C20H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)24-22-19-18-21/h22H,2-19,21H2,1H3
InChIKeyMZIYEJMYOLBESG-UHFFFAOYSA-N
XLogP5.25
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-aminoethylamino) octadecanoate with MolForge

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

Launch Full Analysis

Related Compounds

bis(2-aminoethylamino) nonanedioate
CID 88731142
(hexylamino) octanoate
CID 174754807
(dodecylamino) octanoate
CID 175102615
10-(2-aminoethylamino)oxy-10-oxodecanoic acid
CID 57065970
ethylamino decanoate
CID 151278124
(nonylamino) butanoate
CID 167224180
[[(Z)-octadec-9-enyl]amino] hexadecanoate
CID 155150078
[2-(diethylamino)ethylamino] octadecanoate
CID 175474278
propylamino pentanoate;hydrochloride
CID 175097669
(methoxycarbonylamino) octanoate
CID 87952242
[(2R,3R)-1,4-bis(2-aminoethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate
CID 118618039
1-O-[2,3-bis[[9-(butylaminooxy)-9-oxononanoyl]oxy]propyl] 9-O-[3-[7-(butylaminooxy)-7-oxoheptanoyl]oxy-2-[9-(butylaminooxy)-9-oxononanoyl]oxypropyl] nonanedioate
CID 126495744

Frequently Asked Questions

What is the IUPAC name of (2-aminoethylamino) octadecanoate?
The IUPAC name of (2-aminoethylamino) octadecanoate (CID 87496709) is (2-aminoethylamino) octadecanoate.
What is the SMILES notation for (2-aminoethylamino) octadecanoate?
The canonical SMILES for (2-aminoethylamino) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)ONCCN.
What is the InChIKey of (2-aminoethylamino) octadecanoate?
The InChIKey is MZIYEJMYOLBESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)24-22-19-18-21/h22H,2-19,21H2,1H3.
What are the key properties of (2-aminoethylamino) octadecanoate?
(2-aminoethylamino) octadecanoate has a molecular weight of 342.57 g/mol, XLogP of 5.25, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminoethylamino) octadecanoate is sourced from PubChem (CID 87496709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).