3-ethyl-2-(2-ethyl-2-phenylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C21H36IN3O — CID 109386804

IUPAC3-ethyl-2-(2-ethyl-2-phenylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)c1ccccc1)N(C)CC1CCOC1.I
InChIInChI=1S/C21H35N3O.HI/c1-5-21(6-2,19-11-9-8-10-12-19)17-23-20(22-7-3)24(4)15-18-13-14-25-16-18;/h8-12,18H,5-7,13-17H2,1-4H3,(H,22,23);1H
InChIKeyBHESKBWOTFKNRO-UHFFFAOYSA-N
MW473.44 g/mol
LogP4.30
Rot. Bonds8

About 3-ethyl-2-(2-ethyl-2-phenylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-ethyl-2-(2-ethyl-2-phenylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109386804) has the molecular formula C21H36IN3O and a molecular weight of 473.44 g/mol. Its IUPAC name is 3-ethyl-2-(2-ethyl-2-phenylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-(2-ethyl-2-phenylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109386804
Molecular FormulaC21H36IN3O
Molecular Weight473.44 g/mol
Exact Mass473.19
IUPAC Name3-ethyl-2-(2-ethyl-2-phenylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)c1ccccc1)N(C)CC1CCOC1.I
InChIInChI=1S/C21H35N3O.HI/c1-5-21(6-2,19-11-9-8-10-12-19)17-23-20(22-7-3)24(4)15-18-13-14-25-16-18;/h8-12,18H,5-7,13-17H2,1-4H3,(H,22,23);1H
InChIKeyBHESKBWOTFKNRO-UHFFFAOYSA-N
XLogP4.30
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109381993
N-ethyl-3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 109385436
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 109382653
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 109383405
3-ethyl-1-methyl-2-[4-(N-methylanilino)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384403
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-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109386374
2-(2-cyclopropylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381799
3-ethyl-2-[(3-hydroxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383423
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-phenoxybutyl)guanidine;hydroiodide
CID 109381807
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 109381887
3-ethyl-2-(1H-indol-2-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385708

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(2-ethyl-2-phenylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-(2-ethyl-2-phenylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109386804) is 3-ethyl-2-(2-ethyl-2-phenylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-(2-ethyl-2-phenylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-(2-ethyl-2-phenylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CC(CC)(CC)c1ccccc1)N(C)CC1CCOC1.I.
What is the InChIKey of 3-ethyl-2-(2-ethyl-2-phenylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is BHESKBWOTFKNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O.HI/c1-5-21(6-2,19-11-9-8-10-12-19)17-23-20(22-7-3)24(4)15-18-13-14-25-16-18;/h8-12,18H,5-7,13-17H2,1-4H3,(H,22,23);1H.
What are the key properties of 3-ethyl-2-(2-ethyl-2-phenylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-ethyl-2-(2-ethyl-2-phenylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 473.44 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(2-ethyl-2-phenylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109386804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).