2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide

C13H23IN4O — CID 110031291

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
SMILESCN(/C(N)=N/Cc1ncc(C(C)(C)C)o1)C1CC1.I
InChIInChI=1S/C13H22N4O.HI/c1-13(2,3)10-7-15-11(18-10)8-16-12(14)17(4)9-5-6-9;/h7,9H,5-6,8H2,1-4H3,(H2,14,16);1H
InChIKeyVLBIAWAZVHNURC-UHFFFAOYSA-N
MW378.26 g/mol
LogP2.50
Rot. Bonds3

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide (PubChem CID 110031291) has the molecular formula C13H23IN4O and a molecular weight of 378.26 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
PubChem CID110031291
Molecular FormulaC13H23IN4O
Molecular Weight378.26 g/mol
Exact Mass378.09
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
SMILESCN(/C(N)=N/Cc1ncc(C(C)(C)C)o1)C1CC1.I
InChIInChI=1S/C13H22N4O.HI/c1-13(2,3)10-7-15-11(18-10)8-16-12(14)17(4)9-5-6-9;/h7,9H,5-6,8H2,1-4H3,(H2,14,16);1H
InChIKeyVLBIAWAZVHNURC-UHFFFAOYSA-N
XLogP2.50
TPSA67.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide (CID 110031291) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide is CN(/C(N)=N/Cc1ncc(C(C)(C)C)o1)C1CC1.I.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
The InChIKey is VLBIAWAZVHNURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O.HI/c1-13(2,3)10-7-15-11(18-10)8-16-12(14)17(4)9-5-6-9;/h7,9H,5-6,8H2,1-4H3,(H2,14,16);1H.
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide has a molecular weight of 378.26 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 110031291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).