3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C17H26FN3O — CID 109386227

IUPAC3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)N(C)CC1CCOC1
InChIInChI=1S/C17H26FN3O/c1-4-19-17(21(3)11-15-7-8-22-12-15)20-10-14-5-6-16(18)13(2)9-14/h5-6,9,15H,4,7-8,10-12H2,1-3H3,(H,19,20)
InChIKeySJCDMRILKGNTBP-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.57
Rot. Bonds5

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

3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109386227) has the molecular formula C17H26FN3O and a molecular weight of 307.41 g/mol. Its IUPAC name is 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109386227
Molecular FormulaC17H26FN3O
Molecular Weight307.41 g/mol
Exact Mass307.21
IUPAC Name3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)N(C)CC1CCOC1
InChIInChI=1S/C17H26FN3O/c1-4-19-17(21(3)11-15-7-8-22-12-15)20-10-14-5-6-16(18)13(2)9-14/h5-6,9,15H,4,7-8,10-12H2,1-3H3,(H,19,20)
InChIKeySJCDMRILKGNTBP-UHFFFAOYSA-N
XLogP2.57
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.57
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'}

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Related Compounds

2-(2,3-dihydro-1H-inden-5-ylmethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381902
3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381923
3-ethyl-2-[(3-hydroxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383423
3-ethyl-1-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382037
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386378
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382118
3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide
CID 109385718
3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109381824
ethyl 4-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate;hydroiodide
CID 109383415
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-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109386374
3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1,1-dimethylguanidine
CID 111854366

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109386227) is 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccc(F)c(C)c1)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is SJCDMRILKGNTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O/c1-4-19-17(21(3)11-15-7-8-22-12-15)20-10-14-5-6-16(18)13(2)9-14/h5-6,9,15H,4,7-8,10-12H2,1-3H3,(H,19,20).
What are the key properties of 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 307.41 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109386227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).