1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C21H38IN5O2S — CID 111937302

IUPAC1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(S(=O)(=O)NC)cc1)NCC(C(C)C)N1CCCCCC1.I
InChIInChI=1S/C21H37N5O2S.HI/c1-17(2)20(26-13-7-5-6-8-14-26)16-25-21(22-3)24-15-18-9-11-19(12-10-18)29(27,28)23-4;/h9-12,17,20,23H,5-8,13-16H2,1-4H3,(H2,22,24,25);1H
InChIKeyGDVAAZHAAWYBKH-UHFFFAOYSA-N
MW551.54 g/mol
LogP2.78
Rot. Bonds8

About 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111937302) has the molecular formula C21H38IN5O2S and a molecular weight of 551.54 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111937302
Molecular FormulaC21H38IN5O2S
Molecular Weight551.54 g/mol
Exact Mass551.18
IUPAC Name1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(S(=O)(=O)NC)cc1)NCC(C(C)C)N1CCCCCC1.I
InChIInChI=1S/C21H37N5O2S.HI/c1-17(2)20(26-13-7-5-6-8-14-26)16-25-21(22-3)24-15-18-9-11-19(12-10-18)29(27,28)23-4;/h9-12,17,20,23H,5-8,13-16H2,1-4H3,(H2,22,24,25);1H
InChIKeyGDVAAZHAAWYBKH-UHFFFAOYSA-N
XLogP2.78
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.54
LogP ≤ 52.78
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-[2-(azepan-1-yl)-3-methylbutyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111937365
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012424
4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111937436
4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111937041
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111937296
3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111937319
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111231512
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111131411
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111245065
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673272
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine
CID 110982055
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111937438

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111937302) is 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(S(=O)(=O)NC)cc1)NCC(C(C)C)N1CCCCCC1.I.
What is the InChIKey of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GDVAAZHAAWYBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2S.HI/c1-17(2)20(26-13-7-5-6-8-14-26)16-25-21(22-3)24-15-18-9-11-19(12-10-18)29(27,28)23-4;/h9-12,17,20,23H,5-8,13-16H2,1-4H3,(H2,22,24,25);1H.
What are the key properties of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 551.54 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111937302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).