2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide

C13H25IN6O — CID 119147411

IUPAC2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCN(C)c1ncc(C/N=C(\N)NCC2CCCO2)n1C.I
InChIInChI=1S/C13H24N6O.HI/c1-18(2)13-17-8-10(19(13)3)7-15-12(14)16-9-11-5-4-6-20-11;/h8,11H,4-7,9H2,1-3H3,(H3,14,15,16);1H
InChIKeyFEGVOVFJLAVJDS-UHFFFAOYSA-N
MW408.29 g/mol
LogP0.69
Rot. Bonds5

About 2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide

2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 119147411) has the molecular formula C13H25IN6O and a molecular weight of 408.29 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID119147411
Molecular FormulaC13H25IN6O
Molecular Weight408.29 g/mol
Exact Mass408.11
IUPAC Name2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCN(C)c1ncc(C/N=C(\N)NCC2CCCO2)n1C.I
InChIInChI=1S/C13H24N6O.HI/c1-18(2)13-17-8-10(19(13)3)7-15-12(14)16-9-11-5-4-6-20-11;/h8,11H,4-7,9H2,1-3H3,(H3,14,15,16);1H
InChIKeyFEGVOVFJLAVJDS-UHFFFAOYSA-N
XLogP0.69
TPSA80.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120913497
1-cyclohexyl-2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]guanidine;hydroiodide
CID 119147417
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110916714
2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine
CID 95292400
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110918021
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 119120768
2-[(2-ethyl-5-methyltriazol-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 122125639
1-(oxolan-2-ylmethyl)-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)guanidine;hydroiodide
CID 119121240
N,N,1-trimethyl-5-[[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]methylamino]methyl]imidazol-2-amine
CID 154761200
2-(2-hydroxypropyl)-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119117160
2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 119118452
2-[[amino-(oxolan-2-ylmethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 110913403

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 119147411) is 2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide is CN(C)c1ncc(C/N=C(\N)NCC2CCCO2)n1C.I.
What is the InChIKey of 2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is FEGVOVFJLAVJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6O.HI/c1-18(2)13-17-8-10(19(13)3)7-15-12(14)16-9-11-5-4-6-20-11;/h8,11H,4-7,9H2,1-3H3,(H3,14,15,16);1H.
What are the key properties of 2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 408.29 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119147411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).