2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C21H36N4O — CID 109385004

IUPAC2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CC(c1ccc(CC)cc1)N(C)C)N(C)CC1CCOC1
InChIInChI=1S/C21H36N4O/c1-6-17-8-10-19(11-9-17)20(24(3)4)14-23-21(22-7-2)25(5)15-18-12-13-26-16-18/h8-11,18,20H,6-7,12-16H2,1-5H3,(H,22,23)
InChIKeyZOYAFWPOAYFNOE-UHFFFAOYSA-N
MW360.55 g/mol
LogP2.79
Rot. Bonds8

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

2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109385004) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109385004
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CC(c1ccc(CC)cc1)N(C)C)N(C)CC1CCOC1
InChIInChI=1S/C21H36N4O/c1-6-17-8-10-19(11-9-17)20(24(3)4)14-23-21(22-7-2)25(5)15-18-12-13-26-16-18/h8-11,18,20H,6-7,12-16H2,1-5H3,(H,22,23)
InChIKeyZOYAFWPOAYFNOE-UHFFFAOYSA-N
XLogP2.79
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 52.79
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'}

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Related Compounds

2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383433
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-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382158
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 109382020
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382760
3-ethyl-2-[2-(4-methoxyphenoxy)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381772
3-ethyl-1-methyl-2-(2-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385450
3-ethyl-1-methyl-2-[[4-(oxan-4-yloxymethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384793
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 109383405
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382759
2-(2,3-dihydro-1H-inden-5-ylmethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381902

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109385004) is 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CC(c1ccc(CC)cc1)N(C)C)N(C)CC1CCOC1.
What is the InChIKey of 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is ZOYAFWPOAYFNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-6-17-8-10-19(11-9-17)20(24(3)4)14-23-21(22-7-2)25(5)15-18-12-13-26-16-18/h8-11,18,20H,6-7,12-16H2,1-5H3,(H,22,23).
What are the key properties of 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 360.55 g/mol, XLogP of 2.79, 8 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-ethylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109385004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).