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

C15H31N3O4 — CID 111787321

IUPACtert-butyl 2-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]acetate
SMILESCCN/C(=N\CC(=O)OC(C)(C)C)NCCCOCCOC
InChIInChI=1S/C15H31N3O4/c1-6-16-14(17-8-7-9-21-11-10-20-5)18-12-13(19)22-15(2,3)4/h6-12H2,1-5H3,(H2,16,17,18)
InChIKeyTZXWNEUWZARUNQ-UHFFFAOYSA-N
MW317.43 g/mol
LogP0.94
Rot. Bonds10

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

tert-butyl 2-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]acetate (PubChem CID 111787321) has the molecular formula C15H31N3O4 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl 2-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]acetate
PubChem CID111787321
Molecular FormulaC15H31N3O4
Molecular Weight317.43 g/mol
Exact Mass317.23
IUPAC Nametert-butyl 2-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]acetate
SMILESCCN/C(=N\CC(=O)OC(C)(C)C)NCCCOCCOC
InChIInChI=1S/C15H31N3O4/c1-6-16-14(17-8-7-9-21-11-10-20-5)18-12-13(19)22-15(2,3)4/h6-12H2,1-5H3,(H2,16,17,18)
InChIKeyTZXWNEUWZARUNQ-UHFFFAOYSA-N
XLogP0.94
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze tert-butyl 2-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]acetate with MolForge

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Related Compounds

tert-butyl 2-[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]acetate;hydroiodide
CID 111782689
tert-butyl 2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetate
CID 111544491
tert-butyl 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetate;hydroiodide
CID 111787414
tert-butyl 2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetate
CID 111548161
N-ethyl-2-[[ethylamino-(3-methoxypropylamino)methylidene]amino]acetamide;hydroiodide
CID 110975894
2-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501631
tert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111240918
2-(cyclopropylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405529
tert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate
CID 111783274
tert-butyl 7-[[ethylamino-(2-methoxyethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111825927
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404627
N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111405254

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]acetate?
The IUPAC name of tert-butyl 2-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]acetate (CID 111787321) is tert-butyl 2-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]acetate?
The canonical SMILES for tert-butyl 2-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]acetate is CCN/C(=N\CC(=O)OC(C)(C)C)NCCCOCCOC.
What is the InChIKey of tert-butyl 2-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]acetate?
The InChIKey is TZXWNEUWZARUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O4/c1-6-16-14(17-8-7-9-21-11-10-20-5)18-12-13(19)22-15(2,3)4/h6-12H2,1-5H3,(H2,16,17,18).
What are the key properties of tert-butyl 2-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]acetate?
tert-butyl 2-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]acetate has a molecular weight of 317.43 g/mol, XLogP of 0.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]acetate is sourced from PubChem (CID 111787321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).