tert-butyl 3-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate

C18H34N4O3 — CID 109465876

IUPACtert-butyl 3-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCC1(CCOC)CCC1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H34N4O3/c1-17(2,3)25-16(23)22-11-14(12-22)21-15(19-4)20-13-18(7-6-8-18)9-10-24-5/h14H,6-13H2,1-5H3,(H2,19,20,21)
InChIKeyYWYHBRWUONYEAO-UHFFFAOYSA-N
MW354.50 g/mol
LogP1.98
Rot. Bonds6

About tert-butyl 3-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109465876) has the molecular formula C18H34N4O3 and a molecular weight of 354.50 g/mol. Its IUPAC name is tert-butyl 3-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109465876
Molecular FormulaC18H34N4O3
Molecular Weight354.50 g/mol
Exact Mass354.26
IUPAC Nametert-butyl 3-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCC1(CCOC)CCC1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H34N4O3/c1-17(2,3)25-16(23)22-11-14(12-22)21-15(19-4)20-13-18(7-6-8-18)9-10-24-5/h14H,6-13H2,1-5H3,(H2,19,20,21)
InChIKeyYWYHBRWUONYEAO-UHFFFAOYSA-N
XLogP1.98
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 51.98
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'}

Analyze tert-butyl 3-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[N-(5-methoxypentyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465791
tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466498
tert-butyl 3-[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109467156
tert-butyl 3-[[N-(6-methoxy-6-oxohexyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465689
tert-butyl 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]azetidine-1-carboxylate;hydroiodide
CID 109466629
tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465532
tert-butyl 3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465921
tert-butyl 3-[[[N'-methyl-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109466127
tert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465796
tert-butyl 3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467151
tert-butyl 3-[[N-(3-cyclopropylpropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467029
tert-butyl 3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465696

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate (CID 109465876) is tert-butyl 3-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate is C/N=C(\NCC1(CCOC)CCC1)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is YWYHBRWUONYEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O3/c1-17(2,3)25-16(23)22-11-14(12-22)21-15(19-4)20-13-18(7-6-8-18)9-10-24-5/h14H,6-13H2,1-5H3,(H2,19,20,21).
What are the key properties of tert-butyl 3-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 354.50 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109465876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).