1-butyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine

C15H26N4O3S — CID 111072709

IUPAC1-butyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
SMILESCCCCN/C(N)=N/Cc1ccc(S(=O)(=O)NCCOC)cc1
InChIInChI=1S/C15H26N4O3S/c1-3-4-9-17-15(16)18-12-13-5-7-14(8-6-13)23(20,21)19-10-11-22-2/h5-8,19H,3-4,9-12H2,1-2H3,(H3,16,17,18)
InChIKeyXIUVFRWOZMDHLT-UHFFFAOYSA-N
MW342.47 g/mol
LogP0.82
Rot. Bonds10

About 1-butyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine

1-butyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111072709) has the molecular formula C15H26N4O3S and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-butyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111072709
Molecular FormulaC15H26N4O3S
Molecular Weight342.47 g/mol
Exact Mass342.17
IUPAC Name1-butyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
SMILESCCCCN/C(N)=N/Cc1ccc(S(=O)(=O)NCCOC)cc1
InChIInChI=1S/C15H26N4O3S/c1-3-4-9-17-15(16)18-12-13-5-7-14(8-6-13)23(20,21)19-10-11-22-2/h5-8,19H,3-4,9-12H2,1-2H3,(H3,16,17,18)
InChIKeyXIUVFRWOZMDHLT-UHFFFAOYSA-N
XLogP0.82
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 50.82
H-Bond Donors ≤ 53
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

1-butyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111053813
1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001214
4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070772
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
CID 111072741
1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243966
1-hexyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111072778
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
CID 111229289
4-[[[amino(butylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048357
1-butyl-2-[(4-methylsulfinylphenyl)methyl]guanidine
CID 111859665
1-(4-ethylphenyl)-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111811681
N'-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111072739
4-[[[amino(butylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111040921

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-butyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine (CID 111072709) is 1-butyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-butyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-butyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine is CCCCN/C(N)=N/Cc1ccc(S(=O)(=O)NCCOC)cc1.
What is the InChIKey of 1-butyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is XIUVFRWOZMDHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3S/c1-3-4-9-17-15(16)18-12-13-5-7-14(8-6-13)23(20,21)19-10-11-22-2/h5-8,19H,3-4,9-12H2,1-2H3,(H3,16,17,18).
What are the key properties of 1-butyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine?
1-butyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 342.47 g/mol, XLogP of 0.82, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111072709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).