1-[2-(2-bromophenoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine

C17H29BrN4O3S — CID 111997639

IUPAC1-[2-(2-bromophenoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine
SMILESCCN(CC)S(=O)(=O)CCN/C(=N\C)NCC(C)Oc1ccccc1Br
InChIInChI=1S/C17H29BrN4O3S/c1-5-22(6-2)26(23,24)12-11-20-17(19-4)21-13-14(3)25-16-10-8-7-9-15(16)18/h7-10,14H,5-6,11-13H2,1-4H3,(H2,19,20,21)
InChIKeyOCFMAWKJTKHPPE-UHFFFAOYSA-N
MW449.42 g/mol
LogP2.05
Rot. Bonds10

About 1-[2-(2-bromophenoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine

1-[2-(2-bromophenoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine (PubChem CID 111997639) has the molecular formula C17H29BrN4O3S and a molecular weight of 449.42 g/mol. Its IUPAC name is 1-[2-(2-bromophenoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2-bromophenoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine
PubChem CID111997639
Molecular FormulaC17H29BrN4O3S
Molecular Weight449.42 g/mol
Exact Mass448.11
IUPAC Name1-[2-(2-bromophenoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine
SMILESCCN(CC)S(=O)(=O)CCN/C(=N\C)NCC(C)Oc1ccccc1Br
InChIInChI=1S/C17H29BrN4O3S/c1-5-22(6-2)26(23,24)12-11-20-17(19-4)21-13-14(3)25-16-10-8-7-9-15(16)18/h7-10,14H,5-6,11-13H2,1-4H3,(H2,19,20,21)
InChIKeyOCFMAWKJTKHPPE-UHFFFAOYSA-N
XLogP2.05
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
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

N-[2-[[N-[2-(2-bromophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111998020
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111968882
1-[2-(2-bromophenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111968582
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111968318
1-[2-(diethylsulfamoyl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111998357
1-[2-(diethylsulfamoyl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111998356
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111752742
2-[[[2-(2-bromophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110035917
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111987034
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686401
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111988176
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111987932

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2-bromophenoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine (CID 111997639) is 1-[2-(2-bromophenoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2-bromophenoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2-bromophenoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine is CCN(CC)S(=O)(=O)CCN/C(=N\C)NCC(C)Oc1ccccc1Br.
What is the InChIKey of 1-[2-(2-bromophenoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine?
The InChIKey is OCFMAWKJTKHPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN4O3S/c1-5-22(6-2)26(23,24)12-11-20-17(19-4)21-13-14(3)25-16-10-8-7-9-15(16)18/h7-10,14H,5-6,11-13H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[2-(2-bromophenoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine?
1-[2-(2-bromophenoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine has a molecular weight of 449.42 g/mol, XLogP of 2.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111997639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).