1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C12H21IN4O2 — CID 109385180

IUPAC1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccon1)N(C)CC1CCOC1.I
InChIInChI=1S/C12H20N4O2.HI/c1-13-12(14-7-11-4-6-18-15-11)16(2)8-10-3-5-17-9-10;/h4,6,10H,3,5,7-9H2,1-2H3,(H,13,14);1H
InChIKeyWMZBWFMMMFKBFQ-UHFFFAOYSA-N
MW380.23 g/mol
LogP1.34
Rot. Bonds4

About 1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109385180) has the molecular formula C12H21IN4O2 and a molecular weight of 380.23 g/mol. Its IUPAC name is 1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109385180
Molecular FormulaC12H21IN4O2
Molecular Weight380.23 g/mol
Exact Mass380.07
IUPAC Name1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccon1)N(C)CC1CCOC1.I
InChIInChI=1S/C12H20N4O2.HI/c1-13-12(14-7-11-4-6-18-15-11)16(2)8-10-3-5-17-9-10;/h4,6,10H,3,5,7-9H2,1-2H3,(H,13,14);1H
InChIKeyWMZBWFMMMFKBFQ-UHFFFAOYSA-N
XLogP1.34
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 51.34
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383753
3-[(1-cyclopentylpyrazol-3-yl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385795
1,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109382260
3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381651
3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383944
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109384712
1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384614
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382973
3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383249
3-[(2-hydroxy-5-methoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383777
3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383279
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 109383025

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109385180) is 1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccon1)N(C)CC1CCOC1.I.
What is the InChIKey of 1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is WMZBWFMMMFKBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2.HI/c1-13-12(14-7-11-4-6-18-15-11)16(2)8-10-3-5-17-9-10;/h4,6,10H,3,5,7-9H2,1-2H3,(H,13,14);1H.
What are the key properties of 1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 380.23 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109385180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).