2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

C23H34IN5O2S — CID 111410952

IUPAC2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NCc1ccc(CN2CCCCC2)cc1.I
InChIInChI=1S/C23H33N5O2S.HI/c1-25-23(26-14-13-19-9-11-22(12-10-19)31(24,29)30)27-17-20-5-7-21(8-6-20)18-28-15-3-2-4-16-28;/h5-12H,2-4,13-18H2,1H3,(H2,24,29,30)(H2,25,26,27);1H
InChIKeyNTLRQPPTGRSKKS-UHFFFAOYSA-N
MW571.53 g/mol
LogP2.85
Rot. Bonds8

About 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111410952) has the molecular formula C23H34IN5O2S and a molecular weight of 571.53 g/mol. Its IUPAC name is 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111410952
Molecular FormulaC23H34IN5O2S
Molecular Weight571.53 g/mol
Exact Mass571.15
IUPAC Name2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NCc1ccc(CN2CCCCC2)cc1.I
InChIInChI=1S/C23H33N5O2S.HI/c1-25-23(26-14-13-19-9-11-22(12-10-19)31(24,29)30)27-17-20-5-7-21(8-6-20)18-28-15-3-2-4-16-28;/h5-12H,2-4,13-18H2,1H3,(H2,24,29,30)(H2,25,26,27);1H
InChIKeyNTLRQPPTGRSKKS-UHFFFAOYSA-N
XLogP2.85
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.53
LogP ≤ 52.85
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

2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411313
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111245416
1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111233396
2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111136326
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111411000
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(4-sulfamoylphenyl)acetamide
CID 56512355
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111583509
3-[2-[[N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670755
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111245766
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411698
2-methyl-1-(2-methylsulfanylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111344324
2-methyl-1-pentyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111129289

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (CID 111410952) is 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NCc1ccc(CN2CCCCC2)cc1.I.
What is the InChIKey of 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is NTLRQPPTGRSKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S.HI/c1-25-23(26-14-13-19-9-11-22(12-10-19)31(24,29)30)27-17-20-5-7-21(8-6-20)18-28-15-3-2-4-16-28;/h5-12H,2-4,13-18H2,1H3,(H2,24,29,30)(H2,25,26,27);1H.
What are the key properties of 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 571.53 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111410952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).