2,2-dimethoxyethanamine;N-(2,2-dimethoxyethyl)-2-oxopentanamide;ethyl 2-oxopentanoate

C20H40N2O9 — CID 161284144

IUPAC2,2-dimethoxyethanamine;N-(2,2-dimethoxyethyl)-2-oxopentanamide;ethyl 2-oxopentanoate
SMILESCCCC(=O)C(=O)NCC(OC)OC.CCCC(=O)C(=O)OCC.COC(CN)OC
InChIInChI=1S/C9H17NO4.C7H12O3.C4H11NO2/c1-4-5-7(11)9(12)10-6-8(13-2)14-3;1-3-5-6(8)7(9)10-4-2;1-6-4(3-5)7-2/h8H,4-6H2,1-3H3,(H,10,12);3-5H2,1-2H3;4H,3,5H2,1-2H3
InChIKeyVFMJWHBEOCQLIA-UHFFFAOYSA-N
MW452.55 g/mol
LogP0.57
Rot. Bonds14

About 2,2-dimethoxyethanamine;N-(2,2-dimethoxyethyl)-2-oxopentanamide;ethyl 2-oxopentanoate

2,2-dimethoxyethanamine;N-(2,2-dimethoxyethyl)-2-oxopentanamide;ethyl 2-oxopentanoate (PubChem CID 161284144) has the molecular formula C20H40N2O9 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2,2-dimethoxyethanamine;N-(2,2-dimethoxyethyl)-2-oxopentanamide;ethyl 2-oxopentanoate.

Molecular Properties

Compound Name2,2-dimethoxyethanamine;N-(2,2-dimethoxyethyl)-2-oxopentanamide;ethyl 2-oxopentanoate
PubChem CID161284144
Molecular FormulaC20H40N2O9
Molecular Weight452.55 g/mol
Exact Mass452.27
IUPAC Name2,2-dimethoxyethanamine;N-(2,2-dimethoxyethyl)-2-oxopentanamide;ethyl 2-oxopentanoate
SMILESCCCC(=O)C(=O)NCC(OC)OC.CCCC(=O)C(=O)OCC.COC(CN)OC
InChIInChI=1S/C9H17NO4.C7H12O3.C4H11NO2/c1-4-5-7(11)9(12)10-6-8(13-2)14-3;1-3-5-6(8)7(9)10-4-2;1-6-4(3-5)7-2/h8H,4-6H2,1-3H3,(H,10,12);3-5H2,1-2H3;4H,3,5H2,1-2H3
InChIKeyVFMJWHBEOCQLIA-UHFFFAOYSA-N
XLogP0.57
TPSA152.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxyethanamine;N-(2,2-dimethoxyethyl)-2-oxopentanamide;ethyl 2-oxopentanoate?
The IUPAC name of 2,2-dimethoxyethanamine;N-(2,2-dimethoxyethyl)-2-oxopentanamide;ethyl 2-oxopentanoate (CID 161284144) is 2,2-dimethoxyethanamine;N-(2,2-dimethoxyethyl)-2-oxopentanamide;ethyl 2-oxopentanoate.
What is the SMILES notation for 2,2-dimethoxyethanamine;N-(2,2-dimethoxyethyl)-2-oxopentanamide;ethyl 2-oxopentanoate?
The canonical SMILES for 2,2-dimethoxyethanamine;N-(2,2-dimethoxyethyl)-2-oxopentanamide;ethyl 2-oxopentanoate is CCCC(=O)C(=O)NCC(OC)OC.CCCC(=O)C(=O)OCC.COC(CN)OC.
What is the InChIKey of 2,2-dimethoxyethanamine;N-(2,2-dimethoxyethyl)-2-oxopentanamide;ethyl 2-oxopentanoate?
The InChIKey is VFMJWHBEOCQLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4.C7H12O3.C4H11NO2/c1-4-5-7(11)9(12)10-6-8(13-2)14-3;1-3-5-6(8)7(9)10-4-2;1-6-4(3-5)7-2/h8H,4-6H2,1-3H3,(H,10,12);3-5H2,1-2H3;4H,3,5H2,1-2H3.
What are the key properties of 2,2-dimethoxyethanamine;N-(2,2-dimethoxyethyl)-2-oxopentanamide;ethyl 2-oxopentanoate?
2,2-dimethoxyethanamine;N-(2,2-dimethoxyethyl)-2-oxopentanamide;ethyl 2-oxopentanoate has a molecular weight of 452.55 g/mol, XLogP of 0.57, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyethanamine;N-(2,2-dimethoxyethyl)-2-oxopentanamide;ethyl 2-oxopentanoate is sourced from PubChem (CID 161284144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).