ethyl 2-(4,4-diethoxybutylamino)acetate

C12H25NO4 — CID 119084301

IUPACethyl 2-(4,4-diethoxybutylamino)acetate
SMILESCCOC(=O)CNCCCC(OCC)OCC
InChIInChI=1S/C12H25NO4/c1-4-15-11(14)10-13-9-7-8-12(16-5-2)17-6-3/h12-13H,4-10H2,1-3H3
InChIKeyFNKHHWNZAVVBSH-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.32
Rot. Bonds11

About ethyl 2-(4,4-diethoxybutylamino)acetate

ethyl 2-(4,4-diethoxybutylamino)acetate (PubChem CID 119084301) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is ethyl 2-(4,4-diethoxybutylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(4,4-diethoxybutylamino)acetate
PubChem CID119084301
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Nameethyl 2-(4,4-diethoxybutylamino)acetate
SMILESCCOC(=O)CNCCCC(OCC)OCC
InChIInChI=1S/C12H25NO4/c1-4-15-11(14)10-13-9-7-8-12(16-5-2)17-6-3/h12-13H,4-10H2,1-3H3
InChIKeyFNKHHWNZAVVBSH-UHFFFAOYSA-N
XLogP1.32
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(4,4-diethoxybutylamino)acetate 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

ethyl 2-(4-propan-2-yloxybutylamino)acetate
CID 107095428
ethyl 2-(2-aminoethylamino)acetate;dihydrochloride
CID 74889816
ethyl 2-(5-sulfanylpentylamino)acetate
CID 142399434
ethane;ethyl 2-(5-sulfanylpentylamino)acetate
CID 142399433
ethyl 2-(hex-5-enylamino)acetate
CID 10867857
ethyl 2-(4,4,4-trifluorobutylamino)acetate
CID 115513560
ethyl 2-(2-chloroethylamino)acetate
CID 55302202
5-(3,3-diethoxypropylamino)pentanamide
CID 114162185
1-(4,4-diethoxybutyl)-3-ethylurea
CID 10988136
N-(4,4-diethoxybutyl)-2-hydroxyacetamide
CID 89285758
ethyl 2-(2-carbamoyloxyethylamino)acetate
CID 83209785
ethyl 2-[(4-ethoxy-3-oxobutyl)amino]acetate
CID 163862980

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4-diethoxybutylamino)acetate?
The IUPAC name of ethyl 2-(4,4-diethoxybutylamino)acetate (CID 119084301) is ethyl 2-(4,4-diethoxybutylamino)acetate.
What is the SMILES notation for ethyl 2-(4,4-diethoxybutylamino)acetate?
The canonical SMILES for ethyl 2-(4,4-diethoxybutylamino)acetate is CCOC(=O)CNCCCC(OCC)OCC.
What is the InChIKey of ethyl 2-(4,4-diethoxybutylamino)acetate?
The InChIKey is FNKHHWNZAVVBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4/c1-4-15-11(14)10-13-9-7-8-12(16-5-2)17-6-3/h12-13H,4-10H2,1-3H3.
What are the key properties of ethyl 2-(4,4-diethoxybutylamino)acetate?
ethyl 2-(4,4-diethoxybutylamino)acetate has a molecular weight of 247.33 g/mol, XLogP of 1.32, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-diethoxybutylamino)acetate is sourced from PubChem (CID 119084301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).