ethanol;3-ethoxypropanamide;3-ethoxypropan-1-amine

C54H156N2O25 — CID 160938078

IUPACethanol;3-ethoxypropanamide;3-ethoxypropan-1-amine
SMILESCCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCOCCC(N)=O.CCOCCCN
InChIInChI=1S/C5H11NO2.C5H13NO.22C2H6O/c1-2-8-4-3-5(6)7;1-2-7-5-3-4-6;22*1-2-3/h2-4H2,1H3,(H2,6,7);2-6H2,1H3;22*3H,2H2,1H3
InChIKeySUDFONLSOHQPQG-UHFFFAOYSA-N
MW1233.83 g/mol
LogP0.24
Rot. Bonds8

About ethanol;3-ethoxypropanamide;3-ethoxypropan-1-amine

ethanol;3-ethoxypropanamide;3-ethoxypropan-1-amine (PubChem CID 160938078) has the molecular formula C54H156N2O25 and a molecular weight of 1233.83 g/mol. Its IUPAC name is ethanol;3-ethoxypropanamide;3-ethoxypropan-1-amine.

Molecular Properties

Compound Nameethanol;3-ethoxypropanamide;3-ethoxypropan-1-amine
PubChem CID160938078
Molecular FormulaC54H156N2O25
Molecular Weight1233.83 g/mol
Exact Mass1233.10
IUPAC Nameethanol;3-ethoxypropanamide;3-ethoxypropan-1-amine
SMILESCCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCOCCC(N)=O.CCOCCCN
InChIInChI=1S/C5H11NO2.C5H13NO.22C2H6O/c1-2-8-4-3-5(6)7;1-2-7-5-3-4-6;22*1-2-3/h2-4H2,1H3,(H2,6,7);2-6H2,1H3;22*3H,2H2,1H3
InChIKeySUDFONLSOHQPQG-UHFFFAOYSA-N
XLogP0.24
TPSA532.63 Ų
H-Bond Donors24
H-Bond Acceptors26
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.83
LogP ≤ 50.24
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1026

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 ethanol;3-ethoxypropanamide;3-ethoxypropan-1-amine?
The IUPAC name of ethanol;3-ethoxypropanamide;3-ethoxypropan-1-amine (CID 160938078) is ethanol;3-ethoxypropanamide;3-ethoxypropan-1-amine.
What is the SMILES notation for ethanol;3-ethoxypropanamide;3-ethoxypropan-1-amine?
The canonical SMILES for ethanol;3-ethoxypropanamide;3-ethoxypropan-1-amine is CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCOCCC(N)=O.CCOCCCN.
What is the InChIKey of ethanol;3-ethoxypropanamide;3-ethoxypropan-1-amine?
The InChIKey is SUDFONLSOHQPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.C5H13NO.22C2H6O/c1-2-8-4-3-5(6)7;1-2-7-5-3-4-6;22*1-2-3/h2-4H2,1H3,(H2,6,7);2-6H2,1H3;22*3H,2H2,1H3.
What are the key properties of ethanol;3-ethoxypropanamide;3-ethoxypropan-1-amine?
ethanol;3-ethoxypropanamide;3-ethoxypropan-1-amine has a molecular weight of 1233.83 g/mol, XLogP of 0.24, 8 rotatable bonds, 24 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;3-ethoxypropanamide;3-ethoxypropan-1-amine is sourced from PubChem (CID 160938078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).