tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide

C17H35IN4O3 — CID 109382409

IUPACtert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
SMILESCCN(CCN/C(=N\C)N(C)CC1CCOC1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C17H34N4O3.HI/c1-7-21(16(22)24-17(2,3)4)10-9-19-15(18-5)20(6)12-14-8-11-23-13-14;/h14H,7-13H2,1-6H3,(H,18,19);1H
InChIKeyZLSACOGVGOLUMW-UHFFFAOYSA-N
MW470.40 g/mol
LogP2.41
Rot. Bonds6

About tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide

tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide (PubChem CID 109382409) has the molecular formula C17H35IN4O3 and a molecular weight of 470.40 g/mol. Its IUPAC name is tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
PubChem CID109382409
Molecular FormulaC17H35IN4O3
Molecular Weight470.40 g/mol
Exact Mass470.18
IUPAC Nametert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
SMILESCCN(CCN/C(=N\C)N(C)CC1CCOC1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C17H34N4O3.HI/c1-7-21(16(22)24-17(2,3)4)10-9-19-15(18-5)20(6)12-14-8-11-23-13-14;/h14H,7-13H2,1-6H3,(H,18,19);1H
InChIKeyZLSACOGVGOLUMW-UHFFFAOYSA-N
XLogP2.41
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109377962
tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109377963
tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109377968
tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109377969
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 109381589
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 109381590
tert-butyl N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]carbamate;hydroiodide
CID 109381855
tert-butyl N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]carbamate
CID 109381856
ethyl N-[1-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 109381919
ethyl N-[1-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 109381920
N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 109381979
N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 109381980

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide (CID 109382409) is tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide is CCN(CCN/C(=N\C)N(C)CC1CCOC1)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide?
The InChIKey is ZLSACOGVGOLUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O3.HI/c1-7-21(16(22)24-17(2,3)4)10-9-19-15(18-5)20(6)12-14-8-11-23-13-14;/h14H,7-13H2,1-6H3,(H,18,19);1H.
What are the key properties of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide?
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide is sourced from PubChem (CID 109382409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).