ethyl 3-[2-[(3-ethoxy-3-oxopropyl)amino]ethylamino]propanoate

C12H24N2O4 — CID 12057950

IUPACethyl 3-[2-[(3-ethoxy-3-oxopropyl)amino]ethylamino]propanoate
SMILESCCOC(=O)CCNCCNCCC(=O)OCC
InChIInChI=1S/C12H24N2O4/c1-3-17-11(15)5-7-13-9-10-14-8-6-12(16)18-4-2/h13-14H,3-10H2,1-2H3
InChIKeyMBSKGALMCGNSBZ-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.07
Rot. Bonds11

About ethyl 3-[2-[(3-ethoxy-3-oxopropyl)amino]ethylamino]propanoate

ethyl 3-[2-[(3-ethoxy-3-oxopropyl)amino]ethylamino]propanoate (PubChem CID 12057950) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethyl 3-[2-[(3-ethoxy-3-oxopropyl)amino]ethylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(3-ethoxy-3-oxopropyl)amino]ethylamino]propanoate
PubChem CID12057950
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Nameethyl 3-[2-[(3-ethoxy-3-oxopropyl)amino]ethylamino]propanoate
SMILESCCOC(=O)CCNCCNCCC(=O)OCC
InChIInChI=1S/C12H24N2O4/c1-3-17-11(15)5-7-13-9-10-14-8-6-12(16)18-4-2/h13-14H,3-10H2,1-2H3
InChIKeyMBSKGALMCGNSBZ-UHFFFAOYSA-N
XLogP0.07
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 ethyl 3-[2-[(3-ethoxy-3-oxopropyl)amino]ethylamino]propanoate?
The IUPAC name of ethyl 3-[2-[(3-ethoxy-3-oxopropyl)amino]ethylamino]propanoate (CID 12057950) is ethyl 3-[2-[(3-ethoxy-3-oxopropyl)amino]ethylamino]propanoate.
What is the SMILES notation for ethyl 3-[2-[(3-ethoxy-3-oxopropyl)amino]ethylamino]propanoate?
The canonical SMILES for ethyl 3-[2-[(3-ethoxy-3-oxopropyl)amino]ethylamino]propanoate is CCOC(=O)CCNCCNCCC(=O)OCC.
What is the InChIKey of ethyl 3-[2-[(3-ethoxy-3-oxopropyl)amino]ethylamino]propanoate?
The InChIKey is MBSKGALMCGNSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-3-17-11(15)5-7-13-9-10-14-8-6-12(16)18-4-2/h13-14H,3-10H2,1-2H3.
What are the key properties of ethyl 3-[2-[(3-ethoxy-3-oxopropyl)amino]ethylamino]propanoate?
ethyl 3-[2-[(3-ethoxy-3-oxopropyl)amino]ethylamino]propanoate has a molecular weight of 260.33 g/mol, XLogP of 0.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(3-ethoxy-3-oxopropyl)amino]ethylamino]propanoate is sourced from PubChem (CID 12057950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).