1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

C21H31IN4O2S — CID 109464831

IUPAC1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCc1ccc(C(C)(C)CN/C(=N\C)NCc2ccc(S(N)(=O)=O)cc2)cc1.I
InChIInChI=1S/C21H30N4O2S.HI/c1-5-16-6-10-18(11-7-16)21(2,3)15-25-20(23-4)24-14-17-8-12-19(13-9-17)28(22,26)27;/h6-13H,5,14-15H2,1-4H3,(H2,22,26,27)(H2,23,24,25);1H
InChIKeyNLMNCQXVADRWOX-UHFFFAOYSA-N
MW530.48 g/mol
LogP3.16
Rot. Bonds7

About 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 109464831) has the molecular formula C21H31IN4O2S and a molecular weight of 530.48 g/mol. Its IUPAC name is 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID109464831
Molecular FormulaC21H31IN4O2S
Molecular Weight530.48 g/mol
Exact Mass530.12
IUPAC Name1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCc1ccc(C(C)(C)CN/C(=N\C)NCc2ccc(S(N)(=O)=O)cc2)cc1.I
InChIInChI=1S/C21H30N4O2S.HI/c1-5-16-6-10-18(11-7-16)21(2,3)15-25-20(23-4)24-14-17-8-12-19(13-9-17)28(22,26)27;/h6-13H,5,14-15H2,1-4H3,(H2,22,26,27)(H2,23,24,25);1H
InChIKeyNLMNCQXVADRWOX-UHFFFAOYSA-N
XLogP3.16
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.48
LogP ≤ 53.16
H-Bond Donors ≤ 53
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-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109464975
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109464894
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109464953
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111605081
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111948004
1-(2-tert-butylsulfonylethyl)-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine
CID 109465078
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 109464758
1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
CID 109464778
2-methyl-1-(2-methylsulfanylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111344324
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625179
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111245416
2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111899600

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 109464831) is 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is CCc1ccc(C(C)(C)CN/C(=N\C)NCc2ccc(S(N)(=O)=O)cc2)cc1.I.
What is the InChIKey of 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is NLMNCQXVADRWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S.HI/c1-5-16-6-10-18(11-7-16)21(2,3)15-25-20(23-4)24-14-17-8-12-19(13-9-17)28(22,26)27;/h6-13H,5,14-15H2,1-4H3,(H2,22,26,27)(H2,23,24,25);1H.
What are the key properties of 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 530.48 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109464831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).