1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine

C15H26N4O2S — CID 111046619

IUPAC1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NCCS(N)(=O)=O
InChIInChI=1S/C15H26N4O2S/c1-3-4-9-17-15(18-10-11-22(16,20)21)19-12-14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H2,16,20,21)(H2,17,18,19)
InChIKeySSDIORYHJVKBQN-UHFFFAOYSA-N
MW326.47 g/mol
LogP1.12
Rot. Bonds8

About 1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine

1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine (PubChem CID 111046619) has the molecular formula C15H26N4O2S and a molecular weight of 326.47 g/mol. Its IUPAC name is 1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine.

Molecular Properties

Compound Name1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
PubChem CID111046619
Molecular FormulaC15H26N4O2S
Molecular Weight326.47 g/mol
Exact Mass326.18
IUPAC Name1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NCCS(N)(=O)=O
InChIInChI=1S/C15H26N4O2S/c1-3-4-9-17-15(18-10-11-22(16,20)21)19-12-14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H2,16,20,21)(H2,17,18,19)
InChIKeySSDIORYHJVKBQN-UHFFFAOYSA-N
XLogP1.12
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine
CID 116512548
1-butyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111066411
2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine
CID 111046617
1-butyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111066410
2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine
CID 110954988
1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111037904
1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111112014
1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111466134
1-butyl-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111151208
1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111151477
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111846475
1-butyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111151392

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine?
The IUPAC name of 1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine (CID 111046619) is 1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine.
What is the SMILES notation for 1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine?
The canonical SMILES for 1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine is CCCCN/C(=N\Cc1ccc(C)cc1)NCCS(N)(=O)=O.
What is the InChIKey of 1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine?
The InChIKey is SSDIORYHJVKBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2S/c1-3-4-9-17-15(18-10-11-22(16,20)21)19-12-14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H2,16,20,21)(H2,17,18,19).
What are the key properties of 1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine?
1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine has a molecular weight of 326.47 g/mol, XLogP of 1.12, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine is sourced from PubChem (CID 111046619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).