tert-butyl 3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propanoate;methyl 4-(methylamino)butanoate

C20H42N2O7 — CID 162115968

IUPACtert-butyl 3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propanoate;methyl 4-(methylamino)butanoate
SMILESCNCCCC(=O)OC.CNCCOCCOCCOCCC(=O)OC(C)(C)C
InChIInChI=1S/C14H29NO5.C6H13NO2/c1-14(2,3)20-13(16)5-7-17-9-11-19-12-10-18-8-6-15-4;1-7-5-3-4-6(8)9-2/h15H,5-12H2,1-4H3;7H,3-5H2,1-2H3
InChIKeyZGTOOVWMIVEGJR-UHFFFAOYSA-N
MW422.56 g/mol
LogP1.15
Rot. Bonds16

About tert-butyl 3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propanoate;methyl 4-(methylamino)butanoate

tert-butyl 3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propanoate;methyl 4-(methylamino)butanoate (PubChem CID 162115968) has the molecular formula C20H42N2O7 and a molecular weight of 422.56 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propanoate;methyl 4-(methylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propanoate;methyl 4-(methylamino)butanoate
PubChem CID162115968
Molecular FormulaC20H42N2O7
Molecular Weight422.56 g/mol
Exact Mass422.30
IUPAC Nametert-butyl 3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propanoate;methyl 4-(methylamino)butanoate
SMILESCNCCCC(=O)OC.CNCCOCCOCCOCCC(=O)OC(C)(C)C
InChIInChI=1S/C14H29NO5.C6H13NO2/c1-14(2,3)20-13(16)5-7-17-9-11-19-12-10-18-8-6-15-4;1-7-5-3-4-6(8)9-2/h15H,5-12H2,1-4H3;7H,3-5H2,1-2H3
InChIKeyZGTOOVWMIVEGJR-UHFFFAOYSA-N
XLogP1.15
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 tert-butyl 3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propanoate;methyl 4-(methylamino)butanoate?
The IUPAC name of tert-butyl 3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propanoate;methyl 4-(methylamino)butanoate (CID 162115968) is tert-butyl 3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propanoate;methyl 4-(methylamino)butanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propanoate;methyl 4-(methylamino)butanoate?
The canonical SMILES for tert-butyl 3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propanoate;methyl 4-(methylamino)butanoate is CNCCCC(=O)OC.CNCCOCCOCCOCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propanoate;methyl 4-(methylamino)butanoate?
The InChIKey is ZGTOOVWMIVEGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO5.C6H13NO2/c1-14(2,3)20-13(16)5-7-17-9-11-19-12-10-18-8-6-15-4;1-7-5-3-4-6(8)9-2/h15H,5-12H2,1-4H3;7H,3-5H2,1-2H3.
What are the key properties of tert-butyl 3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propanoate;methyl 4-(methylamino)butanoate?
tert-butyl 3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propanoate;methyl 4-(methylamino)butanoate has a molecular weight of 422.56 g/mol, XLogP of 1.15, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propanoate;methyl 4-(methylamino)butanoate is sourced from PubChem (CID 162115968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).