2-benzyl-1-[(2-methyl-1,3-oxazol-5-yl)methyl]guanidine

C13H16N4O — CID 131227756

IUPAC2-benzyl-1-[(2-methyl-1,3-oxazol-5-yl)methyl]guanidine
SMILESCc1ncc(CN/C(N)=N/Cc2ccccc2)o1
InChIInChI=1S/C13H16N4O/c1-10-15-8-12(18-10)9-17-13(14)16-7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3,(H3,14,16,17)
InChIKeyZBRLTEPYNMKGLI-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.59
Rot. Bonds4

About 2-benzyl-1-[(2-methyl-1,3-oxazol-5-yl)methyl]guanidine

2-benzyl-1-[(2-methyl-1,3-oxazol-5-yl)methyl]guanidine (PubChem CID 131227756) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-benzyl-1-[(2-methyl-1,3-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-[(2-methyl-1,3-oxazol-5-yl)methyl]guanidine
PubChem CID131227756
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name2-benzyl-1-[(2-methyl-1,3-oxazol-5-yl)methyl]guanidine
SMILESCc1ncc(CN/C(N)=N/Cc2ccccc2)o1
InChIInChI=1S/C13H16N4O/c1-10-15-8-12(18-10)9-17-13(14)16-7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3,(H3,14,16,17)
InChIKeyZBRLTEPYNMKGLI-UHFFFAOYSA-N
XLogP1.59
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.59
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-(1-benzylpiperidin-4-yl)-2-[(2-methyl-1,3-oxazol-5-yl)methyl]guanidine
CID 122098796
2-benzyl-1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]guanidine
CID 75532469
2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine
CID 155530379
2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine
CID 12991061
2-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-1-(2-phenylethyl)guanidine
CID 111822676
2-benzyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 78882834
2-benzyl-1-phenylguanidine
CID 12910062
1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599149
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2-phenylethyl)guanidine
CID 111078878
2-benzyl-1-[(3-hydroxyoxolan-3-yl)methyl]guanidine
CID 130164267
1-benzyl-2-[(3,4-difluorophenyl)methyl]guanidine
CID 51131588
2-benzyl-1-(4-hydroxypentyl)guanidine
CID 130174661

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[(2-methyl-1,3-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 2-benzyl-1-[(2-methyl-1,3-oxazol-5-yl)methyl]guanidine (CID 131227756) is 2-benzyl-1-[(2-methyl-1,3-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 2-benzyl-1-[(2-methyl-1,3-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 2-benzyl-1-[(2-methyl-1,3-oxazol-5-yl)methyl]guanidine is Cc1ncc(CN/C(N)=N/Cc2ccccc2)o1.
What is the InChIKey of 2-benzyl-1-[(2-methyl-1,3-oxazol-5-yl)methyl]guanidine?
The InChIKey is ZBRLTEPYNMKGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-10-15-8-12(18-10)9-17-13(14)16-7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3,(H3,14,16,17).
What are the key properties of 2-benzyl-1-[(2-methyl-1,3-oxazol-5-yl)methyl]guanidine?
2-benzyl-1-[(2-methyl-1,3-oxazol-5-yl)methyl]guanidine has a molecular weight of 244.30 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[(2-methyl-1,3-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 131227756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).