tert-butyl 2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetate

C14H29N3O2 — CID 111548161

IUPACtert-butyl 2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetate
SMILESCCN/C(=N\CC(=O)OC(C)(C)C)NCCC(C)C
InChIInChI=1S/C14H29N3O2/c1-7-15-13(16-9-8-11(2)3)17-10-12(18)19-14(4,5)6/h11H,7-10H2,1-6H3,(H2,15,16,17)
InChIKeyIPYKUYCBFSTADJ-UHFFFAOYSA-N
MW271.40 g/mol
LogP1.93
Rot. Bonds6

About tert-butyl 2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetate

tert-butyl 2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetate (PubChem CID 111548161) has the molecular formula C14H29N3O2 and a molecular weight of 271.40 g/mol. Its IUPAC name is tert-butyl 2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetate
PubChem CID111548161
Molecular FormulaC14H29N3O2
Molecular Weight271.40 g/mol
Exact Mass271.23
IUPAC Nametert-butyl 2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetate
SMILESCCN/C(=N\CC(=O)OC(C)(C)C)NCCC(C)C
InChIInChI=1S/C14H29N3O2/c1-7-15-13(16-9-8-11(2)3)17-10-12(18)19-14(4,5)6/h11H,7-10H2,1-6H3,(H2,15,16,17)
InChIKeyIPYKUYCBFSTADJ-UHFFFAOYSA-N
XLogP1.93
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 51.93
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'}

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Related Compounds

tert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate
CID 111783274
tert-butyl 2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetate
CID 111544491
N-tert-butyl-2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetamide;hydroiodide
CID 110978288
tert-butyl 2-[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]acetate;hydroiodide
CID 111782689
tert-butyl 2-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]acetate
CID 111787321
tert-butyl 2-[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]acetate
CID 111787645
2-[[ethylamino-(3-methylbutylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 110979138
tert-butyl 2-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]acetate
CID 111782846
tert-butyl 2-[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]acetate
CID 111781936
tert-butyl N-[2-[[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884002
tert-butyl N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 110978486
N-ethyl-2-[[ethylamino-(5-methylhexylamino)methylidene]amino]acetamide
CID 111579841

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetate?
The IUPAC name of tert-butyl 2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetate (CID 111548161) is tert-butyl 2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetate?
The canonical SMILES for tert-butyl 2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetate is CCN/C(=N\CC(=O)OC(C)(C)C)NCCC(C)C.
What is the InChIKey of tert-butyl 2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetate?
The InChIKey is IPYKUYCBFSTADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2/c1-7-15-13(16-9-8-11(2)3)17-10-12(18)19-14(4,5)6/h11H,7-10H2,1-6H3,(H2,15,16,17).
What are the key properties of tert-butyl 2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetate?
tert-butyl 2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetate has a molecular weight of 271.40 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetate is sourced from PubChem (CID 111548161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).