tert-butyl 2-[bis(ethylamino)methylideneamino]acetate;hydroiodide

C11H24IN3O2 — CID 111424426

IUPACtert-butyl 2-[bis(ethylamino)methylideneamino]acetate;hydroiodide
SMILESCCNC(=NCC(=O)OC(C)(C)C)NCC.I
InChIInChI=1S/C11H23N3O2.HI/c1-6-12-10(13-7-2)14-8-9(15)16-11(3,4)5;/h6-8H2,1-5H3,(H2,12,13,14);1H
InChIKeyWIXMCRCCFWFNPT-UHFFFAOYSA-N
MW357.24 g/mol
LogP1.52
Rot. Bonds4

About tert-butyl 2-[bis(ethylamino)methylideneamino]acetate;hydroiodide

tert-butyl 2-[bis(ethylamino)methylideneamino]acetate;hydroiodide (PubChem CID 111424426) has the molecular formula C11H24IN3O2 and a molecular weight of 357.24 g/mol. Its IUPAC name is tert-butyl 2-[bis(ethylamino)methylideneamino]acetate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 2-[bis(ethylamino)methylideneamino]acetate;hydroiodide
PubChem CID111424426
Molecular FormulaC11H24IN3O2
Molecular Weight357.24 g/mol
Exact Mass357.09
IUPAC Nametert-butyl 2-[bis(ethylamino)methylideneamino]acetate;hydroiodide
SMILESCCNC(=NCC(=O)OC(C)(C)C)NCC.I
InChIInChI=1S/C11H23N3O2.HI/c1-6-12-10(13-7-2)14-8-9(15)16-11(3,4)5;/h6-8H2,1-5H3,(H2,12,13,14);1H
InChIKeyWIXMCRCCFWFNPT-UHFFFAOYSA-N
XLogP1.52
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[bis(ethylamino)methylideneamino]acetate;hydroiodide?
The IUPAC name of tert-butyl 2-[bis(ethylamino)methylideneamino]acetate;hydroiodide (CID 111424426) is tert-butyl 2-[bis(ethylamino)methylideneamino]acetate;hydroiodide.
What is the SMILES notation for tert-butyl 2-[bis(ethylamino)methylideneamino]acetate;hydroiodide?
The canonical SMILES for tert-butyl 2-[bis(ethylamino)methylideneamino]acetate;hydroiodide is CCNC(=NCC(=O)OC(C)(C)C)NCC.I.
What is the InChIKey of tert-butyl 2-[bis(ethylamino)methylideneamino]acetate;hydroiodide?
The InChIKey is WIXMCRCCFWFNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2.HI/c1-6-12-10(13-7-2)14-8-9(15)16-11(3,4)5;/h6-8H2,1-5H3,(H2,12,13,14);1H.
What are the key properties of tert-butyl 2-[bis(ethylamino)methylideneamino]acetate;hydroiodide?
tert-butyl 2-[bis(ethylamino)methylideneamino]acetate;hydroiodide has a molecular weight of 357.24 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[bis(ethylamino)methylideneamino]acetate;hydroiodide is sourced from PubChem (CID 111424426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).