tert-butyl 3-[[N-ethyl-N'-[2-(oxolan-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate

C17H32N4O3 — CID 109466312

IUPACtert-butyl 3-[[N-ethyl-N'-[2-(oxolan-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CCC1CCCO1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N4O3/c1-5-18-15(19-9-8-14-7-6-10-23-14)20-13-11-21(12-13)16(22)24-17(2,3)4/h13-14H,5-12H2,1-4H3,(H2,18,19,20)
InChIKeyJSVOFLDMVKOIBV-UHFFFAOYSA-N
MW340.47 g/mol
LogP1.73
Rot. Bonds5

About tert-butyl 3-[[N-ethyl-N'-[2-(oxolan-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N-ethyl-N'-[2-(oxolan-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109466312) has the molecular formula C17H32N4O3 and a molecular weight of 340.47 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-[2-(oxolan-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-ethyl-N'-[2-(oxolan-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109466312
Molecular FormulaC17H32N4O3
Molecular Weight340.47 g/mol
Exact Mass340.25
IUPAC Nametert-butyl 3-[[N-ethyl-N'-[2-(oxolan-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CCC1CCCO1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N4O3/c1-5-18-15(19-9-8-14-7-6-10-23-14)20-13-11-21(12-13)16(22)24-17(2,3)4/h13-14H,5-12H2,1-4H3,(H2,18,19,20)
InChIKeyJSVOFLDMVKOIBV-UHFFFAOYSA-N
XLogP1.73
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.73
H-Bond Donors ≤ 52
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 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate
CID 111911190
tert-butyl 3-[[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465639
tert-butyl 3-[[N-ethyl-N'-(2-ethylsulfonylethyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109467334
tert-butyl 3-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467251
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(oxolan-2-yl)ethyl]guanidine
CID 111190166
tert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466386
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111190165
tert-butyl 3-[[N-ethyl-N'-[4-(2-methoxyethoxy)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465432
tert-butyl 3-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466026
tert-butyl 3-[[N-ethyl-N'-(3-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467035
tert-butyl 3-[[N'-[3-(dimethylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465293
tert-butyl 3-[[N-ethyl-N'-[4-(2-methoxyethoxy)butyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465431

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-ethyl-N'-[2-(oxolan-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-ethyl-N'-[2-(oxolan-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate (CID 109466312) is tert-butyl 3-[[N-ethyl-N'-[2-(oxolan-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-[2-(oxolan-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-[2-(oxolan-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate is CCN/C(=N\CCC1CCCO1)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-[2-(oxolan-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is JSVOFLDMVKOIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O3/c1-5-18-15(19-9-8-14-7-6-10-23-14)20-13-11-21(12-13)16(22)24-17(2,3)4/h13-14H,5-12H2,1-4H3,(H2,18,19,20).
What are the key properties of tert-butyl 3-[[N-ethyl-N'-[2-(oxolan-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-ethyl-N'-[2-(oxolan-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 340.47 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-ethyl-N'-[2-(oxolan-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109466312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).