1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C23H34IN5O2S — CID 111583819

IUPAC1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CS(=O)(=O)NC)cc1)NCC1CCCN1Cc1ccccc1.I
InChIInChI=1S/C23H33N5O2S.HI/c1-24-23(26-15-19-10-12-21(13-11-19)18-31(29,30)25-2)27-16-22-9-6-14-28(22)17-20-7-4-3-5-8-20;/h3-5,7-8,10-13,22,25H,6,9,14-18H2,1-2H3,(H2,24,26,27);1H
InChIKeyPHTLKWRSJOMGPZ-UHFFFAOYSA-N
MW571.53 g/mol
LogP2.68
Rot. Bonds9

About 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111583819) has the molecular formula C23H34IN5O2S and a molecular weight of 571.53 g/mol. Its IUPAC name is 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111583819
Molecular FormulaC23H34IN5O2S
Molecular Weight571.53 g/mol
Exact Mass571.15
IUPAC Name1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CS(=O)(=O)NC)cc1)NCC1CCCN1Cc1ccccc1.I
InChIInChI=1S/C23H33N5O2S.HI/c1-24-23(26-15-19-10-12-21(13-11-19)18-31(29,30)25-2)27-16-22-9-6-14-28(22)17-20-7-4-3-5-8-20;/h3-5,7-8,10-13,22,25H,6,9,14-18H2,1-2H3,(H2,24,26,27);1H
InChIKeyPHTLKWRSJOMGPZ-UHFFFAOYSA-N
XLogP2.68
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.53
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111583082
1-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dimethylguanidine
CID 111337614
4-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111583824
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111582928
1-benzyl-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110953648
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111262544
4-[[[N-[(1-benzylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874233
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine
CID 111583546
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111583509
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111583751
1-[(1-benzylpiperidin-2-yl)methyl]-2,3-dimethylguanidine
CID 110920426
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111583416

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111583819) is 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(CS(=O)(=O)NC)cc1)NCC1CCCN1Cc1ccccc1.I.
What is the InChIKey of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is PHTLKWRSJOMGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S.HI/c1-24-23(26-15-19-10-12-21(13-11-19)18-31(29,30)25-2)27-16-22-9-6-14-28(22)17-20-7-4-3-5-8-20;/h3-5,7-8,10-13,22,25H,6,9,14-18H2,1-2H3,(H2,24,26,27);1H.
What are the key properties of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 571.53 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111583819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).