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

C20H35IN4O — CID 109383433

IUPAC2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(C)cc1)N(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C20H34N4O.HI/c1-6-21-20(24(5)14-17-11-12-25-15-17)22-13-19(23(3)4)18-9-7-16(2)8-10-18;/h7-10,17,19H,6,11-15H2,1-5H3,(H,21,22);1H
InChIKeyZNYRRQGTRRYYGJ-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.15
Rot. Bonds7

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

2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109383433) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109383433
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC Name2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(C)cc1)N(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C20H34N4O.HI/c1-6-21-20(24(5)14-17-11-12-25-15-17)22-13-19(23(3)4)18-9-7-16(2)8-10-18;/h7-10,17,19H,6,11-15H2,1-5H3,(H,21,22);1H
InChIKeyZNYRRQGTRRYYGJ-UHFFFAOYSA-N
XLogP3.15
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.15
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

2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385004
2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386282
3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382150
3-ethyl-1-methyl-2-(2-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385450
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 109383405
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-phenoxybutyl)guanidine;hydroiodide
CID 109381807
3-ethyl-2-[2-(4-methoxyphenoxy)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381772
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
CID 109383449
3-ethyl-2-(2-ethyl-2-phenylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386804
2-(2-cyclopropylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381799
3-ethyl-2-[(4-ethylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386185
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 109382653

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109383433) is 2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(C)cc1)N(C)C)N(C)CC1CCOC1.I.
What is the InChIKey of 2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is ZNYRRQGTRRYYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-6-21-20(24(5)14-17-11-12-25-15-17)22-13-19(23(3)4)18-9-7-16(2)8-10-18;/h7-10,17,19H,6,11-15H2,1-5H3,(H,21,22);1H.
What are the key properties of 2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109383433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).