3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine

C17H26FN3O — CID 111307290

IUPAC3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine
SMILESCCN/C(=N\CCC1CCCO1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C17H26FN3O/c1-3-19-17(20-11-10-16-5-4-12-22-16)21(2)13-14-6-8-15(18)9-7-14/h6-9,16H,3-5,10-13H2,1-2H3,(H,19,20)
InChIKeyDEASMQZGUNBNTH-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.79
Rot. Bonds6

About 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine

3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine (PubChem CID 111307290) has the molecular formula C17H26FN3O and a molecular weight of 307.41 g/mol. Its IUPAC name is 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine
PubChem CID111307290
Molecular FormulaC17H26FN3O
Molecular Weight307.41 g/mol
Exact Mass307.21
IUPAC Name3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine
SMILESCCN/C(=N\CCC1CCCO1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C17H26FN3O/c1-3-19-17(20-11-10-16-5-4-12-22-16)21(2)13-14-6-8-15(18)9-7-14/h6-9,16H,3-5,10-13H2,1-2H3,(H,19,20)
InChIKeyDEASMQZGUNBNTH-UHFFFAOYSA-N
XLogP2.79
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.79
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

3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111306566
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111294780
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine
CID 111275509
2-(cyclopropylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111306922
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine
CID 111282873
N-cyclohexyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide
CID 111307762
1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111968364
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[3-(2-methoxyethoxy)propyl]-1-methylguanidine;hydroiodide
CID 111306903
1-[(4-fluorophenyl)methyl]-1-methyl-3-[4-(oxolan-2-yl)butan-2-yl]urea
CID 60613955
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111305876
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111307457
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111307415

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine?
The IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine (CID 111307290) is 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine.
What is the SMILES notation for 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine?
The canonical SMILES for 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine is CCN/C(=N\CCC1CCCO1)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine?
The InChIKey is DEASMQZGUNBNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O/c1-3-19-17(20-11-10-16-5-4-12-22-16)21(2)13-14-6-8-15(18)9-7-14/h6-9,16H,3-5,10-13H2,1-2H3,(H,19,20).
What are the key properties of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine?
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine has a molecular weight of 307.41 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine is sourced from PubChem (CID 111307290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).