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

C15H24FIN4O — CID 110916714

IUPAC2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCN(C)c1ccc(C/N=C(\N)NCC2CCCO2)cc1F.I
InChIInChI=1S/C15H23FN4O.HI/c1-20(2)14-6-5-11(8-13(14)16)9-18-15(17)19-10-12-4-3-7-21-12;/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H3,17,18,19);1H
InChIKeyBXRQLMJWWWGWCA-UHFFFAOYSA-N
MW422.29 g/mol
LogP2.09
Rot. Bonds5

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

2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110916714) has the molecular formula C15H24FIN4O and a molecular weight of 422.29 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID110916714
Molecular FormulaC15H24FIN4O
Molecular Weight422.29 g/mol
Exact Mass422.10
IUPAC Name2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCN(C)c1ccc(C/N=C(\N)NCC2CCCO2)cc1F.I
InChIInChI=1S/C15H23FN4O.HI/c1-20(2)14-6-5-11(8-13(14)16)9-18-15(17)19-10-12-4-3-7-21-12;/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H3,17,18,19);1H
InChIKeyBXRQLMJWWWGWCA-UHFFFAOYSA-N
XLogP2.09
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 52.09
H-Bond Donors ≤ 52
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'}

Analyze 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138301
2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine
CID 95292400
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408228
2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 122082138
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine
CID 111087369
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111087390
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721522
2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111804317
1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111087420
2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110924771
2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119147411
1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111623671

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 110916714) is 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide is CN(C)c1ccc(C/N=C(\N)NCC2CCCO2)cc1F.I.
What is the InChIKey of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is BXRQLMJWWWGWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN4O.HI/c1-20(2)14-6-5-11(8-13(14)16)9-18-15(17)19-10-12-4-3-7-21-12;/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 422.29 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110916714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).