2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide

C15H21IN4O — CID 111226744

IUPAC2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCc1cc(-c2ccccc2)on1.I
InChIInChI=1S/C15H20N4O.HI/c1-3-9-17-15(16-2)18-11-13-10-14(20-19-13)12-7-5-4-6-8-12;/h4-8,10H,3,9,11H2,1-2H3,(H2,16,17,18);1H
InChIKeyKAIRPVRJLHQCQA-UHFFFAOYSA-N
MW400.26 g/mol
LogP3.03
Rot. Bonds5

About 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide

2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide (PubChem CID 111226744) has the molecular formula C15H21IN4O and a molecular weight of 400.26 g/mol. Its IUPAC name is 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide
PubChem CID111226744
Molecular FormulaC15H21IN4O
Molecular Weight400.26 g/mol
Exact Mass400.08
IUPAC Name2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCc1cc(-c2ccccc2)on1.I
InChIInChI=1S/C15H20N4O.HI/c1-3-9-17-15(16-2)18-11-13-10-14(20-19-13)12-7-5-4-6-8-12;/h4-8,10H,3,9,11H2,1-2H3,(H2,16,17,18);1H
InChIKeyKAIRPVRJLHQCQA-UHFFFAOYSA-N
XLogP3.03
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 53.03
H-Bond Donors ≤ 52
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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Related Compounds

1-(2-ethoxyethyl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111896563
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372941
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111883063
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111247767
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111229663
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111277052
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111357982
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111391592
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111609863
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111395485
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111956077
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111525031

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide (CID 111226744) is 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide is CCCN/C(=N\C)NCc1cc(-c2ccccc2)on1.I.
What is the InChIKey of 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide?
The InChIKey is KAIRPVRJLHQCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O.HI/c1-3-9-17-15(16-2)18-11-13-10-14(20-19-13)12-7-5-4-6-8-12;/h4-8,10H,3,9,11H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide?
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide has a molecular weight of 400.26 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111226744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).