tert-butyl 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetate;hydroiodide

C17H34IN3O4 — CID 111787414

IUPACtert-butyl 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetate;hydroiodide
SMILESCCN/C(=N\CC(=O)OC(C)(C)C)NCCCOCC1CCCO1.I
InChIInChI=1S/C17H33N3O4.HI/c1-5-18-16(20-12-15(21)24-17(2,3)4)19-9-7-10-22-13-14-8-6-11-23-14;/h14H,5-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyLNKJAOYNDWCWIC-UHFFFAOYSA-N
MW471.38 g/mol
LogP2.09
Rot. Bonds9

About tert-butyl 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetate;hydroiodide

tert-butyl 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetate;hydroiodide (PubChem CID 111787414) has the molecular formula C17H34IN3O4 and a molecular weight of 471.38 g/mol. Its IUPAC name is tert-butyl 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetate;hydroiodide
PubChem CID111787414
Molecular FormulaC17H34IN3O4
Molecular Weight471.38 g/mol
Exact Mass471.16
IUPAC Nametert-butyl 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetate;hydroiodide
SMILESCCN/C(=N\CC(=O)OC(C)(C)C)NCCCOCC1CCCO1.I
InChIInChI=1S/C17H33N3O4.HI/c1-5-18-16(20-12-15(21)24-17(2,3)4)19-9-7-10-22-13-14-8-6-11-23-14;/h14H,5-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyLNKJAOYNDWCWIC-UHFFFAOYSA-N
XLogP2.09
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 52.09
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111407782
tert-butyl 2-[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]acetate;hydroiodide
CID 111782689
N-cyclohexyl-2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide
CID 111408961
1-(3-ethoxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111222112
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408424
tert-butyl 2-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]acetate
CID 111787321
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111604611
1-ethyl-3-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111161880
N,N-dimethyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 111777483
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408966
tert-butyl N-[3-[[ethylamino-[2-(oxolan-2-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide
CID 111875606
1-(2-ethoxyethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407644

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetate;hydroiodide?
The IUPAC name of tert-butyl 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetate;hydroiodide (CID 111787414) is tert-butyl 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetate;hydroiodide.
What is the SMILES notation for tert-butyl 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetate;hydroiodide?
The canonical SMILES for tert-butyl 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetate;hydroiodide is CCN/C(=N\CC(=O)OC(C)(C)C)NCCCOCC1CCCO1.I.
What is the InChIKey of tert-butyl 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetate;hydroiodide?
The InChIKey is LNKJAOYNDWCWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O4.HI/c1-5-18-16(20-12-15(21)24-17(2,3)4)19-9-7-10-22-13-14-8-6-11-23-14;/h14H,5-13H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of tert-butyl 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetate;hydroiodide?
tert-butyl 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetate;hydroiodide has a molecular weight of 471.38 g/mol, XLogP of 2.09, 9 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-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetate;hydroiodide is sourced from PubChem (CID 111787414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).