3-ethyl-1-methyl-2-[[2-(3-methylbutoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C21H36IN3O2 — CID 109385039

IUPAC3-ethyl-1-methyl-2-[[2-(3-methylbutoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCCC(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C21H35N3O2.HI/c1-5-22-21(24(4)15-18-11-12-25-16-18)23-14-19-8-6-7-9-20(19)26-13-10-17(2)3;/h6-9,17-18H,5,10-16H2,1-4H3,(H,22,23);1H
InChIKeyPTNZJFPTVJSPLE-UHFFFAOYSA-N
MW489.44 g/mol
LogP4.16
Rot. Bonds9

About 3-ethyl-1-methyl-2-[[2-(3-methylbutoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-ethyl-1-methyl-2-[[2-(3-methylbutoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109385039) has the molecular formula C21H36IN3O2 and a molecular weight of 489.44 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[[2-(3-methylbutoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[[2-(3-methylbutoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109385039
Molecular FormulaC21H36IN3O2
Molecular Weight489.44 g/mol
Exact Mass489.19
IUPAC Name3-ethyl-1-methyl-2-[[2-(3-methylbutoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCCC(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C21H35N3O2.HI/c1-5-22-21(24(4)15-18-11-12-25-16-18)23-14-19-8-6-7-9-20(19)26-13-10-17(2)3;/h6-9,17-18H,5,10-16H2,1-4H3,(H,22,23);1H
InChIKeyPTNZJFPTVJSPLE-UHFFFAOYSA-N
XLogP4.16
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-1-methyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109384188
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109384353
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381930
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 109384933
2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381910
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 109384829
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109382907
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109381993
3-ethyl-1-methyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109382102
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109386916
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384971
3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382150

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[[2-(3-methylbutoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-2-[[2-(3-methylbutoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109385039) is 3-ethyl-1-methyl-2-[[2-(3-methylbutoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-2-[[2-(3-methylbutoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-2-[[2-(3-methylbutoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCCC(C)C)N(C)CC1CCOC1.I.
What is the InChIKey of 3-ethyl-1-methyl-2-[[2-(3-methylbutoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is PTNZJFPTVJSPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2.HI/c1-5-22-21(24(4)15-18-11-12-25-16-18)23-14-19-8-6-7-9-20(19)26-13-10-17(2)3;/h6-9,17-18H,5,10-16H2,1-4H3,(H,22,23);1H.
What are the key properties of 3-ethyl-1-methyl-2-[[2-(3-methylbutoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-ethyl-1-methyl-2-[[2-(3-methylbutoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 489.44 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[[2-(3-methylbutoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109385039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).