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

C17H34N4O3 — CID 109382410

IUPACtert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate
SMILESCCN(CCN/C(=N\C)N(C)CC1CCOC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H34N4O3/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)
InChIKeyZAFRUPKPSSKPQA-UHFFFAOYSA-N
MW342.48 g/mol
LogP1.79
Rot. Bonds6

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

tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate (PubChem CID 109382410) has the molecular formula C17H34N4O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate
PubChem CID109382410
Molecular FormulaC17H34N4O3
Molecular Weight342.48 g/mol
Exact Mass342.26
IUPAC Nametert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate
SMILESCCN(CCN/C(=N\C)N(C)CC1CCOC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H34N4O3/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)
InChIKeyZAFRUPKPSSKPQA-UHFFFAOYSA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 51.79
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'}

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Related Compounds

tert-butyl 6-(oxolan-3-ylmethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397990
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

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?
The IUPAC name of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate (CID 109382410) is tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate is CCN(CCN/C(=N\C)N(C)CC1CCOC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate?
The InChIKey is ZAFRUPKPSSKPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O3/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).
What are the key properties of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate?
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate has a molecular weight of 342.48 g/mol, XLogP of 1.79, 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 is sourced from PubChem (CID 109382410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).