2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine

C19H32N4O4S — CID 111829973

IUPAC2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
SMILESC/N=C(/NCCOc1ccc(C)cc1)NCCS(=O)(=O)NCC1CCCCO1
InChIInChI=1S/C19H32N4O4S/c1-16-6-8-17(9-7-16)27-13-10-21-19(20-2)22-11-14-28(24,25)23-15-18-5-3-4-12-26-18/h6-9,18,23H,3-5,10-15H2,1-2H3,(H2,20,21,22)
InChIKeyGUTWYHQVXUVHMZ-UHFFFAOYSA-N
MW412.56 g/mol
LogP1.03
Rot. Bonds10

About 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine

2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine (PubChem CID 111829973) has the molecular formula C19H32N4O4S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
PubChem CID111829973
Molecular FormulaC19H32N4O4S
Molecular Weight412.56 g/mol
Exact Mass412.21
IUPAC Name2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
SMILESC/N=C(/NCCOc1ccc(C)cc1)NCCS(=O)(=O)NCC1CCCCO1
InChIInChI=1S/C19H32N4O4S/c1-16-6-8-17(9-7-16)27-13-10-21-19(20-2)22-11-14-28(24,25)23-15-18-5-3-4-12-26-18/h6-9,18,23H,3-5,10-15H2,1-2H3,(H2,20,21,22)
InChIKeyGUTWYHQVXUVHMZ-UHFFFAOYSA-N
XLogP1.03
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-(4-methylphenoxy)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111276800
2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111828616
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111828177
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111828779
1-[2-(4-methylphenoxy)ethyl]-3-(oxolan-2-ylmethyl)urea
CID 47133756
2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111827846
2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111828096
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111830458
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111136459
1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111827652
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136458
1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137705

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine (CID 111829973) is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine is C/N=C(/NCCOc1ccc(C)cc1)NCCS(=O)(=O)NCC1CCCCO1.
What is the InChIKey of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
The InChIKey is GUTWYHQVXUVHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O4S/c1-16-6-8-17(9-7-16)27-13-10-21-19(20-2)22-11-14-28(24,25)23-15-18-5-3-4-12-26-18/h6-9,18,23H,3-5,10-15H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine has a molecular weight of 412.56 g/mol, XLogP of 1.03, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine is sourced from PubChem (CID 111829973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).