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

C21H36IN5O2S — CID 111386653

IUPAC1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCc1ccc(S(=O)(=O)NC2CC2)cc1.I
InChIInChI=1S/C21H35N5O2S.HI/c1-17-10-14-26(15-11-17)13-3-12-23-21(22-2)24-16-18-4-8-20(9-5-18)29(27,28)25-19-6-7-19;/h4-5,8-9,17,19,25H,3,6-7,10-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyGCQHQEXEZPVLHK-UHFFFAOYSA-N
MW549.52 g/mol
LogP2.53
Rot. Bonds9

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

1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111386653) has the molecular formula C21H36IN5O2S and a molecular weight of 549.52 g/mol. Its IUPAC name is 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111386653
Molecular FormulaC21H36IN5O2S
Molecular Weight549.52 g/mol
Exact Mass549.16
IUPAC Name1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCc1ccc(S(=O)(=O)NC2CC2)cc1.I
InChIInChI=1S/C21H35N5O2S.HI/c1-17-10-14-26(15-11-17)13-3-12-23-21(22-2)24-16-18-4-8-20(9-5-18)29(27,28)25-19-6-7-19;/h4-5,8-9,17,19,25H,3,6-7,10-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyGCQHQEXEZPVLHK-UHFFFAOYSA-N
XLogP2.53
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.52
LogP ≤ 52.53
H-Bond Donors ≤ 53
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

1-[3-(azepan-1-yl)propyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111325414
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111387069
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111387070
1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387057
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110917458
4-(cyclopropylsulfamoyl)-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 18150983
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613351
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111387267
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-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895843
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111797404

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111386653) is 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCN1CCC(C)CC1)NCc1ccc(S(=O)(=O)NC2CC2)cc1.I.
What is the InChIKey of 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is GCQHQEXEZPVLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2S.HI/c1-17-10-14-26(15-11-17)13-3-12-23-21(22-2)24-16-18-4-8-20(9-5-18)29(27,28)25-19-6-7-19;/h4-5,8-9,17,19,25H,3,6-7,10-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 549.52 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111386653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).