2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(3-phenoxypropyl)guanidine

C19H26N4O3S — CID 111418459

IUPAC2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(3-phenoxypropyl)guanidine
SMILESC/N=C(\NCCCOc1ccccc1)NCc1ccc(S(=O)(=O)NC)cc1
InChIInChI=1S/C19H26N4O3S/c1-20-19(22-13-6-14-26-17-7-4-3-5-8-17)23-15-16-9-11-18(12-10-16)27(24,25)21-2/h3-5,7-12,21H,6,13-15H2,1-2H3,(H2,20,22,23)
InChIKeyFIGKXNBQGXHYPQ-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.73
Rot. Bonds9

About 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(3-phenoxypropyl)guanidine

2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(3-phenoxypropyl)guanidine (PubChem CID 111418459) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(3-phenoxypropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(3-phenoxypropyl)guanidine
PubChem CID111418459
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(3-phenoxypropyl)guanidine
SMILESC/N=C(\NCCCOc1ccccc1)NCc1ccc(S(=O)(=O)NC)cc1
InChIInChI=1S/C19H26N4O3S/c1-20-19(22-13-6-14-26-17-7-4-3-5-8-17)23-15-16-9-11-18(12-10-16)27(24,25)21-2/h3-5,7-12,21H,6,13-15H2,1-2H3,(H2,20,22,23)
InChIKeyFIGKXNBQGXHYPQ-UHFFFAOYSA-N
XLogP1.73
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.73
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-(3-ethoxypropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111222569
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111406253
2-methyl-1-(3-phenoxypropyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111418835
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111402003
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111373423
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111006003
2-methyl-1-(2-phenoxyethyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111004817
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111832459
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417480
methyl 4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzoate
CID 111005357
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111641953
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111004803

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(3-phenoxypropyl)guanidine?
The IUPAC name of 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(3-phenoxypropyl)guanidine (CID 111418459) is 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(3-phenoxypropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(3-phenoxypropyl)guanidine?
The canonical SMILES for 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(3-phenoxypropyl)guanidine is C/N=C(\NCCCOc1ccccc1)NCc1ccc(S(=O)(=O)NC)cc1.
What is the InChIKey of 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(3-phenoxypropyl)guanidine?
The InChIKey is FIGKXNBQGXHYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-20-19(22-13-6-14-26-17-7-4-3-5-8-17)23-15-16-9-11-18(12-10-16)27(24,25)21-2/h3-5,7-12,21H,6,13-15H2,1-2H3,(H2,20,22,23).
What are the key properties of 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(3-phenoxypropyl)guanidine?
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(3-phenoxypropyl)guanidine has a molecular weight of 390.51 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(3-phenoxypropyl)guanidine is sourced from PubChem (CID 111418459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).