1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine

C20H35N5O2S — CID 111324922

IUPAC1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCCN1CCCCCC1)NCc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C20H35N5O2S/c1-21-20(22-13-8-16-25-14-6-4-5-7-15-25)23-17-18-9-11-19(12-10-18)28(26,27)24(2)3/h9-12H,4-8,13-17H2,1-3H3,(H2,21,22,23)
InChIKeyIBFRCHMAHHLZTC-UHFFFAOYSA-N
MW409.60 g/mol
LogP1.87
Rot. Bonds8

About 1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine

1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine (PubChem CID 111324922) has the molecular formula C20H35N5O2S and a molecular weight of 409.60 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
PubChem CID111324922
Molecular FormulaC20H35N5O2S
Molecular Weight409.60 g/mol
Exact Mass409.25
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCCN1CCCCCC1)NCc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C20H35N5O2S/c1-21-20(22-13-8-16-25-14-6-4-5-7-15-25)23-17-18-9-11-19(12-10-18)28(26,27)24(2)3/h9-12H,4-8,13-17H2,1-3H3,(H2,21,22,23)
InChIKeyIBFRCHMAHHLZTC-UHFFFAOYSA-N
XLogP1.87
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111417005
1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111324476
1-[3-(azepan-1-yl)propyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111325414
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973625
4-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 111325431
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691727
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223318
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111387070
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134253
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111387069
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411313
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413753

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine (CID 111324922) is 1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine is C/N=C(/NCCCN1CCCCCC1)NCc1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is IBFRCHMAHHLZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2S/c1-21-20(22-13-8-16-25-14-6-4-5-7-15-25)23-17-18-9-11-19(12-10-18)28(26,27)24(2)3/h9-12H,4-8,13-17H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine?
1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 409.60 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111324922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).