2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine

C19H26N4O3S — CID 111004803

IUPAC2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1ccc(C)cc1)NCCOc1ccccc1
InChIInChI=1S/C19H26N4O3S/c1-16-8-10-18(11-9-16)27(24,25)23-13-12-21-19(20-2)22-14-15-26-17-6-4-3-5-7-17/h3-11,23H,12-15H2,1-2H3,(H2,20,21,22)
InChIKeyQIHQDJDREKSZLC-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.52
Rot. Bonds9

About 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine

2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine (PubChem CID 111004803) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
PubChem CID111004803
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1ccc(C)cc1)NCCOc1ccccc1
InChIInChI=1S/C19H26N4O3S/c1-16-8-10-18(11-9-16)27(24,25)23-13-12-21-19(20-2)22-14-15-26-17-6-4-3-5-7-17/h3-11,23H,12-15H2,1-2H3,(H2,20,21,22)
InChIKeyQIHQDJDREKSZLC-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
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

2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111005093
1-(2-ethoxyethyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111894742
1-(3-ethoxypropyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111222312
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine
CID 111417705
N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111276599
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111243734
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111249416
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111169478
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-enylguanidine
CID 110980050
1-[2-(4-chlorophenoxy)ethyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea
CID 36506005
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(3-phenoxypropyl)guanidine
CID 111418459
1-(2-ethylbutyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111890689

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine (CID 111004803) is 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine is C/N=C(/NCCNS(=O)(=O)c1ccc(C)cc1)NCCOc1ccccc1.
What is the InChIKey of 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine?
The InChIKey is QIHQDJDREKSZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-16-8-10-18(11-9-16)27(24,25)23-13-12-21-19(20-2)22-14-15-26-17-6-4-3-5-7-17/h3-11,23H,12-15H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine?
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine has a molecular weight of 390.51 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111004803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).