3-[(2-hydroxy-5-methoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C16H26IN3O3 — CID 109383777

IUPAC3-[(2-hydroxy-5-methoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(OC)ccc1O)N(C)CC1CCOC1.I
InChIInChI=1S/C16H25N3O3.HI/c1-17-16(19(2)10-12-6-7-22-11-12)18-9-13-8-14(21-3)4-5-15(13)20;/h4-5,8,12,20H,6-7,9-11H2,1-3H3,(H,17,18);1H
InChIKeyCJYKYBYZXOCOII-UHFFFAOYSA-N
MW435.31 g/mol
LogP2.06
Rot. Bonds5

About 3-[(2-hydroxy-5-methoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-[(2-hydroxy-5-methoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109383777) has the molecular formula C16H26IN3O3 and a molecular weight of 435.31 g/mol. Its IUPAC name is 3-[(2-hydroxy-5-methoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[(2-hydroxy-5-methoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109383777
Molecular FormulaC16H26IN3O3
Molecular Weight435.31 g/mol
Exact Mass435.10
IUPAC Name3-[(2-hydroxy-5-methoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(OC)ccc1O)N(C)CC1CCOC1.I
InChIInChI=1S/C16H25N3O3.HI/c1-17-16(19(2)10-12-6-7-22-11-12)18-9-13-8-14(21-3)4-5-15(13)20;/h4-5,8,12,20H,6-7,9-11H2,1-3H3,(H,17,18);1H
InChIKeyCJYKYBYZXOCOII-UHFFFAOYSA-N
XLogP2.06
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-[(2,3-dimethoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383088
3-[2-(3-methoxyphenyl)-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381367
3-[3-(4-methoxyphenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383846
3-[2-[4-(4-methoxyphenoxy)phenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109407511
3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383944
3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382518
1,2-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109386515
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 111296030
3-[[2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383861
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 109385890
3-[2-(3-methoxy-4-methylphenyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382264
3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385221

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-5-methoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[(2-hydroxy-5-methoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109383777) is 3-[(2-hydroxy-5-methoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[(2-hydroxy-5-methoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[(2-hydroxy-5-methoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1cc(OC)ccc1O)N(C)CC1CCOC1.I.
What is the InChIKey of 3-[(2-hydroxy-5-methoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is CJYKYBYZXOCOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3.HI/c1-17-16(19(2)10-12-6-7-22-11-12)18-9-13-8-14(21-3)4-5-15(13)20;/h4-5,8,12,20H,6-7,9-11H2,1-3H3,(H,17,18);1H.
What are the key properties of 3-[(2-hydroxy-5-methoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[(2-hydroxy-5-methoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 435.31 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-5-methoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109383777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).