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

C13H22N4O2 — CID 119150985

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1c(C)noc1C)NCC1CCOC1
InChIInChI=1S/C13H22N4O2/c1-9-12(10(2)19-17-9)7-16-13(14-3)15-6-11-4-5-18-8-11/h11H,4-8H2,1-3H3,(H2,14,15,16)
InChIKeyOCTJCXONZKDKSY-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.99
Rot. Bonds4

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

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine (PubChem CID 119150985) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
PubChem CID119150985
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1c(C)noc1C)NCC1CCOC1
InChIInChI=1S/C13H22N4O2/c1-9-12(10(2)19-17-9)7-16-13(14-3)15-6-11-4-5-18-8-11/h11H,4-8H2,1-3H3,(H2,14,15,16)
InChIKeyOCTJCXONZKDKSY-UHFFFAOYSA-N
XLogP0.99
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.99
H-Bond Donors ≤ 52
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

1-(cyclopropylmethyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 119149389
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[[(3S)-oxan-3-yl]methyl]urea
CID 97314358
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylguanidine
CID 119141335
1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 119140336
1-(1-adamantylmethyl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 119131182
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 111197454
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119150936
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 119151628
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide
CID 119163268
N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-(oxolan-3-yl)acetamide
CID 119071118
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109431681
2-methyl-1-(oxolan-3-ylmethyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 119150928

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine (CID 119150985) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine is C/N=C(/NCc1c(C)noc1C)NCC1CCOC1.
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine?
The InChIKey is OCTJCXONZKDKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-9-12(10(2)19-17-9)7-16-13(14-3)15-6-11-4-5-18-8-11/h11H,4-8H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine has a molecular weight of 266.34 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 119150985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).