1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

C19H32FIN4O2S — CID 111625373

IUPAC1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(S(C)(=O)=O)CC1)NCC(C)(C)c1cccc(F)c1.I
InChIInChI=1S/C19H31FN4O2S.HI/c1-19(2,16-6-5-7-17(20)12-16)14-23-18(21-3)22-13-15-8-10-24(11-9-15)27(4,25)26;/h5-7,12,15H,8-11,13-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyZERLNZGJYNGEFZ-UHFFFAOYSA-N
MW526.46 g/mol
LogP2.56
Rot. Bonds6

About 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111625373) has the molecular formula C19H32FIN4O2S and a molecular weight of 526.46 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111625373
Molecular FormulaC19H32FIN4O2S
Molecular Weight526.46 g/mol
Exact Mass526.13
IUPAC Name1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(S(C)(=O)=O)CC1)NCC(C)(C)c1cccc(F)c1.I
InChIInChI=1S/C19H31FN4O2S.HI/c1-19(2,16-6-5-7-17(20)12-16)14-23-18(21-3)22-13-15-8-10-24(11-9-15)27(4,25)26;/h5-7,12,15H,8-11,13-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyZERLNZGJYNGEFZ-UHFFFAOYSA-N
XLogP2.56
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 52.56
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 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]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

2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111947898
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111624709
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine
CID 111625092
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine;hydroiodide
CID 111625101
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111625169
1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111868661
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111625170
1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 110953290
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111249066
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119151315
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625321
ethyl 4-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111795918

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111625373) is 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1CCN(S(C)(=O)=O)CC1)NCC(C)(C)c1cccc(F)c1.I.
What is the InChIKey of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZERLNZGJYNGEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O2S.HI/c1-19(2,16-6-5-7-17(20)12-16)14-23-18(21-3)22-13-15-8-10-24(11-9-15)27(4,25)26;/h5-7,12,15H,8-11,13-14H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 526.46 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111625373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).