1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine

C20H27FN4O3S — CID 111681602

IUPAC1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C20H27FN4O3S/c1-4-23-20(24-13-15(2)28-18-9-6-8-17(21)12-18)25-14-16-7-5-10-19(11-16)29(26,27)22-3/h5-12,15,22H,4,13-14H2,1-3H3,(H2,23,24,25)
InChIKeyAMVCZWMRTIRPDS-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.26
Rot. Bonds9

About 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine

1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111681602) has the molecular formula C20H27FN4O3S and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111681602
Molecular FormulaC20H27FN4O3S
Molecular Weight422.53 g/mol
Exact Mass422.18
IUPAC Name1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C20H27FN4O3S/c1-4-23-20(24-13-15(2)28-18-9-6-8-17(21)12-18)25-14-16-7-5-10-19(11-16)29(26,27)22-3/h5-12,15,22H,4,13-14H2,1-3H3,(H2,23,24,25)
InChIKeyAMVCZWMRTIRPDS-UHFFFAOYSA-N
XLogP2.26
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.26
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-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111681217
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111678172
N-ethyl-2-[3-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111681959
4-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111681200
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111681078
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111876629
N-ethyl-2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111681213
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111681394
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111681402
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111684319
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111681725
methyl 5-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111681572

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine (CID 111681602) is 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)NCC(C)Oc1cccc(F)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is AMVCZWMRTIRPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O3S/c1-4-23-20(24-13-15(2)28-18-9-6-8-17(21)12-18)25-14-16-7-5-10-19(11-16)29(26,27)22-3/h5-12,15,22H,4,13-14H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 422.53 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111681602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).