2-methyl-1-(2-phenoxyethyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

C21H30N4O3S — CID 111004817

IUPAC2-methyl-1-(2-phenoxyethyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCOc1ccccc1)NCc1ccc(CS(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C21H30N4O3S/c1-17(2)25-29(26,27)16-19-11-9-18(10-12-19)15-24-21(22-3)23-13-14-28-20-7-5-4-6-8-20/h4-12,17,25H,13-16H2,1-3H3,(H2,22,23,24)
InChIKeyRVWGIXVCGGDLAB-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.26
Rot. Bonds10

About 2-methyl-1-(2-phenoxyethyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

2-methyl-1-(2-phenoxyethyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111004817) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-methyl-1-(2-phenoxyethyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-phenoxyethyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111004817
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name2-methyl-1-(2-phenoxyethyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCOc1ccccc1)NCc1ccc(CS(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C21H30N4O3S/c1-17(2)25-29(26,27)16-19-11-9-18(10-12-19)15-24-21(22-3)23-13-14-28-20-7-5-4-6-8-20/h4-12,17,25H,13-16H2,1-3H3,(H2,22,23,24)
InChIKeyRVWGIXVCGGDLAB-UHFFFAOYSA-N
XLogP2.26
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.26
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-benzyl-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110952456
1-benzyl-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110952455
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111880629
2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111194012
2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968014
methyl 4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzoate
CID 111005357
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(3-phenoxypropyl)guanidine
CID 111418459
N-butan-2-yl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide
CID 111005239
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111857024
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111358758
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109409751
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005294

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenoxyethyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-phenoxyethyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111004817) is 2-methyl-1-(2-phenoxyethyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-phenoxyethyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-phenoxyethyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is C/N=C(\NCCOc1ccccc1)NCc1ccc(CS(=O)(=O)NC(C)C)cc1.
What is the InChIKey of 2-methyl-1-(2-phenoxyethyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is RVWGIXVCGGDLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-17(2)25-29(26,27)16-19-11-9-18(10-12-19)15-24-21(22-3)23-13-14-28-20-7-5-4-6-8-20/h4-12,17,25H,13-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-(2-phenoxyethyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
2-methyl-1-(2-phenoxyethyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 418.56 g/mol, XLogP of 2.26, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenoxyethyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111004817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).