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

C19H33IN4O2S — CID 111947898

IUPAC2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(S(C)(=O)=O)CC1)NCC(C)(C)c1ccccc1.I
InChIInChI=1S/C19H32N4O2S.HI/c1-19(2,17-8-6-5-7-9-17)15-22-18(20-3)21-14-16-10-12-23(13-11-16)26(4,24)25;/h5-9,16H,10-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyUDJLGWUSHAUICJ-UHFFFAOYSA-N
MW508.47 g/mol
LogP2.42
Rot. Bonds6

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

2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111947898) has the molecular formula C19H33IN4O2S and a molecular weight of 508.47 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111947898
Molecular FormulaC19H33IN4O2S
Molecular Weight508.47 g/mol
Exact Mass508.14
IUPAC Name2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(S(C)(=O)=O)CC1)NCC(C)(C)c1ccccc1.I
InChIInChI=1S/C19H32N4O2S.HI/c1-19(2,17-8-6-5-7-9-17)15-22-18(20-3)21-14-16-10-12-23(13-11-16)26(4,24)25;/h5-9,16H,10-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyUDJLGWUSHAUICJ-UHFFFAOYSA-N
XLogP2.42
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 52.42
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'}

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Related Compounds

1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111625373
1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 110953290
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111948548
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111948549
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677119
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119151315
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948607
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111603464
1-(2-methoxyethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110940713
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897348
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111249066
1-cyclopropyl-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 110933882

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111947898) is 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1CCN(S(C)(=O)=O)CC1)NCC(C)(C)c1ccccc1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is UDJLGWUSHAUICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S.HI/c1-19(2,17-8-6-5-7-9-17)15-22-18(20-3)21-14-16-10-12-23(13-11-16)26(4,24)25;/h5-9,16H,10-15H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 508.47 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111947898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).