2-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-1-(3,4-dimethylphenyl)guanidine

C16H20N4O — CID 122098074

IUPAC2-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-1-(3,4-dimethylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/Cc2cnc(C3CC3)o2)cc1C
InChIInChI=1S/C16H20N4O/c1-10-3-6-13(7-11(10)2)20-16(17)19-9-14-8-18-15(21-14)12-4-5-12/h3,6-8,12H,4-5,9H2,1-2H3,(H3,17,19,20)
InChIKeyBOFHBZXWUHVAMX-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.10
Rot. Bonds4

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

2-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-1-(3,4-dimethylphenyl)guanidine (PubChem CID 122098074) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-1-(3,4-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-1-(3,4-dimethylphenyl)guanidine
PubChem CID122098074
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name2-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-1-(3,4-dimethylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/Cc2cnc(C3CC3)o2)cc1C
InChIInChI=1S/C16H20N4O/c1-10-3-6-13(7-11(10)2)20-16(17)19-9-14-8-18-15(21-14)12-4-5-12/h3,6-8,12H,4-5,9H2,1-2H3,(H3,17,19,20)
InChIKeyBOFHBZXWUHVAMX-UHFFFAOYSA-N
XLogP3.10
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.10
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

1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
1-(3,4-dimethylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111048742
2-(2-cyclopropylethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111814605
1-(3,4-dimethylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111076132
1-(3,4-dimethylphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 119119933
methyl 5-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 119119292
1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111822401
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111073241
1-(3,4-dimethylphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065910
2-[(4-bromothiophen-2-yl)methyl]-1-(3,4-dimethylphenyl)guanidine
CID 111068721
1-(3,4-dimethylphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111817236
1-(3,4-dimethylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119117852

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-1-(3,4-dimethylphenyl)guanidine?
The IUPAC name of 2-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-1-(3,4-dimethylphenyl)guanidine (CID 122098074) is 2-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-1-(3,4-dimethylphenyl)guanidine.
What is the SMILES notation for 2-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-1-(3,4-dimethylphenyl)guanidine?
The canonical SMILES for 2-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-1-(3,4-dimethylphenyl)guanidine is Cc1ccc(N/C(N)=N/Cc2cnc(C3CC3)o2)cc1C.
What is the InChIKey of 2-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-1-(3,4-dimethylphenyl)guanidine?
The InChIKey is BOFHBZXWUHVAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-10-3-6-13(7-11(10)2)20-16(17)19-9-14-8-18-15(21-14)12-4-5-12/h3,6-8,12H,4-5,9H2,1-2H3,(H3,17,19,20).
What are the key properties of 2-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-1-(3,4-dimethylphenyl)guanidine?
2-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-1-(3,4-dimethylphenyl)guanidine has a molecular weight of 284.36 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-1-(3,4-dimethylphenyl)guanidine is sourced from PubChem (CID 122098074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).