2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

C19H33IN4O2S — CID 111387069

IUPAC2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C19H32N4O2S.HI/c1-16-9-13-23(14-10-16)12-4-11-21-19(20-2)22-15-17-5-7-18(8-6-17)26(3,24)25;/h5-8,16H,4,9-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyBLWKEWLYVFOQCK-UHFFFAOYSA-N
MW508.47 g/mol
LogP2.50
Rot. Bonds7

About 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111387069) has the molecular formula C19H33IN4O2S and a molecular weight of 508.47 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111387069
Molecular FormulaC19H33IN4O2S
Molecular Weight508.47 g/mol
Exact Mass508.14
IUPAC Name2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C19H32N4O2S.HI/c1-16-9-13-23(14-10-16)12-4-11-21-19(20-2)22-15-17-5-7-18(8-6-17)26(3,24)25;/h5-8,16H,4,9-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyBLWKEWLYVFOQCK-UHFFFAOYSA-N
XLogP2.50
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111387070
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613351
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386653
1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387057
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111387033
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393970
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111386763
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111797404
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111387267
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111387366
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386619
2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387451

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111387069) is 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCCN1CCC(C)CC1)NCc1ccc(S(C)(=O)=O)cc1.I.
What is the InChIKey of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is BLWKEWLYVFOQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S.HI/c1-16-9-13-23(14-10-16)12-4-11-21-19(20-2)22-15-17-5-7-18(8-6-17)26(3,24)25;/h5-8,16H,4,9-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 508.47 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111387069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).