2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-phenylethyl)guanidine

C15H20N4O — CID 111078878

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-phenylethyl)guanidine
SMILESCc1nc(C/N=C(\N)NCCc2ccccc2)oc1C
InChIInChI=1S/C15H20N4O/c1-11-12(2)20-14(19-11)10-18-15(16)17-9-8-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H3,16,17,18)
InChIKeyHWURMCJOKKZJSZ-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.94
Rot. Bonds5

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-phenylethyl)guanidine

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-phenylethyl)guanidine (PubChem CID 111078878) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-phenylethyl)guanidine
PubChem CID111078878
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-phenylethyl)guanidine
SMILESCc1nc(C/N=C(\N)NCCc2ccccc2)oc1C
InChIInChI=1S/C15H20N4O/c1-11-12(2)20-14(19-11)10-18-15(16)17-9-8-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H3,16,17,18)
InChIKeyHWURMCJOKKZJSZ-UHFFFAOYSA-N
XLogP1.94
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.94
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'}

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Related Compounds

2-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-1-(2-phenylethyl)guanidine
CID 111822676
1-amino-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]guanidine
CID 106373236
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111817557
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172196
1,2-bis(2-phenylethyl)guanidine
CID 111022877
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 109430474
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111975400
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111815853
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170254
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine
CID 111649358
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3-ethoxyphenyl)ethyl]-3-ethylguanidine
CID 109431387
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111600770

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-phenylethyl)guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-phenylethyl)guanidine (CID 111078878) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-phenylethyl)guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-phenylethyl)guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-phenylethyl)guanidine is Cc1nc(C/N=C(\N)NCCc2ccccc2)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-phenylethyl)guanidine?
The InChIKey is HWURMCJOKKZJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-11-12(2)20-14(19-11)10-18-15(16)17-9-8-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H3,16,17,18).
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-phenylethyl)guanidine?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-phenylethyl)guanidine has a molecular weight of 272.35 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-phenylethyl)guanidine is sourced from PubChem (CID 111078878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).