1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine

C18H33N5O2S — CID 111247529

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1cccc(S(=O)(=O)NC)c1
InChIInChI=1S/C18H33N5O2S/c1-14(2)23(15(3)4)11-10-21-18(19-5)22-13-16-8-7-9-17(12-16)26(24,25)20-6/h7-9,12,14-15,20H,10-11,13H2,1-6H3,(H2,19,21,22)
InChIKeyOIJHUYRMAJSVOJ-UHFFFAOYSA-N
MW383.56 g/mol
LogP1.38
Rot. Bonds9

About 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine

1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111247529) has the molecular formula C18H33N5O2S and a molecular weight of 383.56 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111247529
Molecular FormulaC18H33N5O2S
Molecular Weight383.56 g/mol
Exact Mass383.24
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1cccc(S(=O)(=O)NC)c1
InChIInChI=1S/C18H33N5O2S/c1-14(2)23(15(3)4)11-10-21-18(19-5)22-13-16-8-7-9-17(12-16)26(24,25)20-6/h7-9,12,14-15,20H,10-11,13H2,1-6H3,(H2,19,21,22)
InChIKeyOIJHUYRMAJSVOJ-UHFFFAOYSA-N
XLogP1.38
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111691236
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111358075
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247310
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248102
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111354941
1-(3-butoxypropyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111239392
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110998216
1-(furan-2-ylmethyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110933933
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172500
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111372037
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110915238
N-[3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111248245

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine (CID 111247529) is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine is C/N=C(\NCCN(C(C)C)C(C)C)NCc1cccc(S(=O)(=O)NC)c1.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is OIJHUYRMAJSVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O2S/c1-14(2)23(15(3)4)11-10-21-18(19-5)22-13-16-8-7-9-17(12-16)26(24,25)20-6/h7-9,12,14-15,20H,10-11,13H2,1-6H3,(H2,19,21,22).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 383.56 g/mol, XLogP of 1.38, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111247529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).