tert-butyl 2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetate

C12H25N3O3 — CID 111544491

IUPACtert-butyl 2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetate
SMILESCCN/C(=N\CC(=O)OC(C)(C)C)NCCOC
InChIInChI=1S/C12H25N3O3/c1-6-13-11(14-7-8-17-5)15-9-10(16)18-12(2,3)4/h6-9H2,1-5H3,(H2,13,14,15)
InChIKeyRAUWZKGXCWJYLQ-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.53
Rot. Bonds6

About tert-butyl 2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetate

tert-butyl 2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetate (PubChem CID 111544491) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl 2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetate
PubChem CID111544491
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Nametert-butyl 2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetate
SMILESCCN/C(=N\CC(=O)OC(C)(C)C)NCCOC
InChIInChI=1S/C12H25N3O3/c1-6-13-11(14-7-8-17-5)15-9-10(16)18-12(2,3)4/h6-9H2,1-5H3,(H2,13,14,15)
InChIKeyRAUWZKGXCWJYLQ-UHFFFAOYSA-N
XLogP0.53
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]acetate
CID 111787321
tert-butyl 2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetate
CID 111548161
tert-butyl 2-[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]acetate;hydroiodide
CID 111782689
tert-butyl 7-[[ethylamino-(2-methoxyethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111825927
tert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate
CID 111783274
tert-butyl 2-[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]acetate
CID 111787645
3-[[ethylamino-(2-methoxyethylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 110942506
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 110966967
tert-butyl 2-[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]acetate
CID 111781936
tert-butyl 2-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]acetate
CID 111782846
1-ethyl-2,3-bis(2-methoxyethyl)guanidine
CID 110940924
tert-butyl N-[2-[[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884002

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetate?
The IUPAC name of tert-butyl 2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetate (CID 111544491) is tert-butyl 2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetate?
The canonical SMILES for tert-butyl 2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetate is CCN/C(=N\CC(=O)OC(C)(C)C)NCCOC.
What is the InChIKey of tert-butyl 2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetate?
The InChIKey is RAUWZKGXCWJYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-6-13-11(14-7-8-17-5)15-9-10(16)18-12(2,3)4/h6-9H2,1-5H3,(H2,13,14,15).
What are the key properties of tert-butyl 2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetate?
tert-butyl 2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetate has a molecular weight of 259.35 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetate is sourced from PubChem (CID 111544491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).