2-benzyl-1,1-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine

C14H19N5O — CID 111602407

IUPAC2-benzyl-1,1-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
SMILESCc1nc(CN/C(=N/Cc2ccccc2)N(C)C)no1
InChIInChI=1S/C14H19N5O/c1-11-17-13(18-20-11)10-16-14(19(2)3)15-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,15,16)
InChIKeyJWIJRWCOIODVQE-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.59
Rot. Bonds4

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

2-benzyl-1,1-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine (PubChem CID 111602407) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
PubChem CID111602407
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name2-benzyl-1,1-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
SMILESCc1nc(CN/C(=N/Cc2ccccc2)N(C)C)no1
InChIInChI=1S/C14H19N5O/c1-11-17-13(18-20-11)10-16-14(19(2)3)15-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,15,16)
InChIKeyJWIJRWCOIODVQE-UHFFFAOYSA-N
XLogP1.59
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-benzyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111817493
2-benzyl-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,1-dimethylguanidine
CID 111806680
4-[[[ethylamino-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111602054
2-benzyl-3-[(2,5-dimethylfuran-3-yl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111580768
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111026676
3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023402
2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine
CID 111052373
1-benzyl-1-(2-hydroxyethyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 111507733
N-benzyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]acetamide
CID 107911441
4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide
CID 111030268
2-benzyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dimethylguanidine
CID 111087541

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine (CID 111602407) is 2-benzyl-1,1-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine is Cc1nc(CN/C(=N/Cc2ccccc2)N(C)C)no1.
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine?
The InChIKey is JWIJRWCOIODVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O/c1-11-17-13(18-20-11)10-16-14(19(2)3)15-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,15,16).
What are the key properties of 2-benzyl-1,1-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine?
2-benzyl-1,1-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine has a molecular weight of 273.34 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111602407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).