tert-butyl 3-[[N'-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C14H25IN6O3 — CID 109466461

IUPACtert-butyl 3-[[N'-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCc1noc(C)n1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C14H24N6O3.HI/c1-9-17-11(19-23-9)6-16-12(15-5)18-10-7-20(8-10)13(21)22-14(2,3)4;/h10H,6-8H2,1-5H3,(H2,15,16,18);1H
InChIKeyMYOPAJBWZYEIFE-UHFFFAOYSA-N
MW452.30 g/mol
LogP1.28
Rot. Bonds3

About tert-butyl 3-[[N'-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N'-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109466461) has the molecular formula C14H25IN6O3 and a molecular weight of 452.30 g/mol. Its IUPAC name is tert-butyl 3-[[N'-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N'-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
PubChem CID109466461
Molecular FormulaC14H25IN6O3
Molecular Weight452.30 g/mol
Exact Mass452.10
IUPAC Nametert-butyl 3-[[N'-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCc1noc(C)n1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C14H24N6O3.HI/c1-9-17-11(19-23-9)6-16-12(15-5)18-10-7-20(8-10)13(21)22-14(2,3)4;/h10H,6-8H2,1-5H3,(H2,15,16,18);1H
InChIKeyMYOPAJBWZYEIFE-UHFFFAOYSA-N
XLogP1.28
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[[N'-methyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465599
tert-butyl 3-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465555
tert-butyl 3-[[N-[(6-methoxy-2-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467407
tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466498
tert-butyl 3-[[N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466088
tert-butyl 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]azetidine-1-carboxylate;hydroiodide
CID 109466629
tert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465666
tert-butyl 3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465590
tert-butyl 3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109467290
tert-butyl 3-[[N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466665
tert-butyl 3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465921
tert-butyl 3-[[N'-methyl-N-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N'-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109466461) is tert-butyl 3-[[N'-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N'-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N'-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is C/N=C(\NCc1noc(C)n1)NC1CN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[N'-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The InChIKey is MYOPAJBWZYEIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O3.HI/c1-9-17-11(19-23-9)6-16-12(15-5)18-10-7-20(8-10)13(21)22-14(2,3)4;/h10H,6-8H2,1-5H3,(H2,15,16,18);1H.
What are the key properties of tert-butyl 3-[[N'-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N'-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 452.30 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N'-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109466461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).