tert-butyl 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate

C19H28N4O4 — CID 109465358

IUPACtert-butyl 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCCc1ccc2c(c1)OCO2)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H28N4O4/c1-19(2,3)27-18(24)23-10-14(11-23)22-17(20-4)21-8-7-13-5-6-15-16(9-13)26-12-25-15/h5-6,9,14H,7-8,10-12H2,1-4H3,(H2,20,21,22)
InChIKeyDDDOWVBZNSVTHF-UHFFFAOYSA-N
MW376.46 g/mol
LogP1.74
Rot. Bonds4

About tert-butyl 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109465358) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is tert-butyl 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109465358
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Nametert-butyl 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCCc1ccc2c(c1)OCO2)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H28N4O4/c1-19(2,3)27-18(24)23-10-14(11-23)22-17(20-4)21-8-7-13-5-6-15-16(9-13)26-12-25-15/h5-6,9,14H,7-8,10-12H2,1-4H3,(H2,20,21,22)
InChIKeyDDDOWVBZNSVTHF-UHFFFAOYSA-N
XLogP1.74
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111380392
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110933628
tert-butyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466207
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111256765
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111380119
tert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465666
tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate
CID 166440666
tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466498
3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide
CID 111381134
tert-butyl 3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465696
tert-butyl 3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466468
tert-butyl 3-[[N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate (CID 109465358) is tert-butyl 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate is C/N=C(\NCCc1ccc2c(c1)OCO2)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is DDDOWVBZNSVTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-19(2,3)27-18(24)23-10-14(11-23)22-17(20-4)21-8-7-13-5-6-15-16(9-13)26-12-25-15/h5-6,9,14H,7-8,10-12H2,1-4H3,(H2,20,21,22).
What are the key properties of tert-butyl 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109465358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).