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

C12H21IN4O2 — CID 110918021

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCc1nc(C/N=C(\N)NCC2CCCO2)oc1C.I
InChIInChI=1S/C12H20N4O2.HI/c1-8-9(2)18-11(16-8)7-15-12(13)14-6-10-4-3-5-17-10;/h10H,3-7H2,1-2H3,(H3,13,14,15);1H
InChIKeyULQUROBMAOYSMA-UHFFFAOYSA-N
MW380.23 g/mol
LogP1.49
Rot. Bonds4

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110918021) has the molecular formula C12H21IN4O2 and a molecular weight of 380.23 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID110918021
Molecular FormulaC12H21IN4O2
Molecular Weight380.23 g/mol
Exact Mass380.07
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCc1nc(C/N=C(\N)NCC2CCCO2)oc1C.I
InChIInChI=1S/C12H20N4O2.HI/c1-8-9(2)18-11(16-8)7-15-12(13)14-6-10-4-3-5-17-10;/h10H,3-7H2,1-2H3,(H3,13,14,15);1H
InChIKeyULQUROBMAOYSMA-UHFFFAOYSA-N
XLogP1.49
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 51.49
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138265
2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine
CID 95292400
2-[(2-ethyl-5-methyltriazol-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 122125639
1-amino-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]guanidine
CID 106373236
2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120913497
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(oxolan-2-ylmethyl)guanidine
CID 122081866
2-(2-hydroxypropyl)-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119117160
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine
CID 110051144
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 109431898
2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120581676
1-(oxolan-2-ylmethyl)-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)guanidine;hydroiodide
CID 119121240
methyl 5-[[[amino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydrobromide
CID 51127634

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 110918021) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide is Cc1nc(C/N=C(\N)NCC2CCCO2)oc1C.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is ULQUROBMAOYSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2.HI/c1-8-9(2)18-11(16-8)7-15-12(13)14-6-10-4-3-5-17-10;/h10H,3-7H2,1-2H3,(H3,13,14,15);1H.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 380.23 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110918021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).