3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C21H31IN4O2S — CID 111286596

IUPAC3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C21H30N4O2S.HI/c1-5-23-21(25(4)15-20-9-7-6-8-17(20)2)24-14-18-10-12-19(13-11-18)16-28(26,27)22-3;/h6-13,22H,5,14-16H2,1-4H3,(H,23,24);1H
InChIKeyPHFSIGNEJAAIOY-UHFFFAOYSA-N
MW530.48 g/mol
LogP3.26
Rot. Bonds8

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

3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111286596) has the molecular formula C21H31IN4O2S and a molecular weight of 530.48 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111286596
Molecular FormulaC21H31IN4O2S
Molecular Weight530.48 g/mol
Exact Mass530.12
IUPAC Name3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C21H30N4O2S.HI/c1-5-23-21(25(4)15-20-9-7-6-8-17(20)2)24-14-18-10-12-19(13-11-18)16-28(26,27)22-3;/h6-13,22H,5,14-16H2,1-4H3,(H,23,24);1H
InChIKeyPHFSIGNEJAAIOY-UHFFFAOYSA-N
XLogP3.26
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
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-benzyl-3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110951090
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111287039
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111274973
2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111980201
3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111282996
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111287593
3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286905
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111286688
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide
CID 111287458
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111286944
2-[(4-cyanophenyl)methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111281310
2-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111287306

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111286596) is 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)N(C)Cc1ccccc1C.I.
What is the InChIKey of 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is PHFSIGNEJAAIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S.HI/c1-5-23-21(25(4)15-20-9-7-6-8-17(20)2)24-14-18-10-12-19(13-11-18)16-28(26,27)22-3;/h6-13,22H,5,14-16H2,1-4H3,(H,23,24);1H.
What are the key properties of 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 530.48 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111286596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).