1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-fluorophenoxy)butyl]guanidine

C19H33FN4O3S — CID 109475585

IUPAC1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-fluorophenoxy)butyl]guanidine
SMILESCCN/C(=N\CC(CC)Oc1cccc(F)c1)NCCCN(C)S(=O)(=O)CC
InChIInChI=1S/C19H33FN4O3S/c1-5-17(27-18-11-8-10-16(20)14-18)15-23-19(21-6-2)22-12-9-13-24(4)28(25,26)7-3/h8,10-11,14,17H,5-7,9,12-13,15H2,1-4H3,(H2,21,22,23)
InChIKeyZFGZPEZUVMEETF-UHFFFAOYSA-N
MW416.56 g/mol
LogP2.21
Rot. Bonds12

About 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-fluorophenoxy)butyl]guanidine

1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-fluorophenoxy)butyl]guanidine (PubChem CID 109475585) has the molecular formula C19H33FN4O3S and a molecular weight of 416.56 g/mol. Its IUPAC name is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-fluorophenoxy)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-fluorophenoxy)butyl]guanidine
PubChem CID109475585
Molecular FormulaC19H33FN4O3S
Molecular Weight416.56 g/mol
Exact Mass416.23
IUPAC Name1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-fluorophenoxy)butyl]guanidine
SMILESCCN/C(=N\CC(CC)Oc1cccc(F)c1)NCCCN(C)S(=O)(=O)CC
InChIInChI=1S/C19H33FN4O3S/c1-5-17(27-18-11-8-10-16(20)14-18)15-23-19(21-6-2)22-12-9-13-24(4)28(25,26)7-3/h8,10-11,14,17H,5-7,9,12-13,15H2,1-4H3,(H2,21,22,23)
InChIKeyZFGZPEZUVMEETF-UHFFFAOYSA-N
XLogP2.21
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 52.21
H-Bond Donors ≤ 52
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

1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 109475920
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 109475254
methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 109476140
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-methoxyethyl)guanidine
CID 109475869
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 109475755
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 109476156
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 109475157
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 109475566
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 109475557
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 109475281
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111681227
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417896

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-fluorophenoxy)butyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-fluorophenoxy)butyl]guanidine (CID 109475585) is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-fluorophenoxy)butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-fluorophenoxy)butyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-fluorophenoxy)butyl]guanidine is CCN/C(=N\CC(CC)Oc1cccc(F)c1)NCCCN(C)S(=O)(=O)CC.
What is the InChIKey of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-fluorophenoxy)butyl]guanidine?
The InChIKey is ZFGZPEZUVMEETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33FN4O3S/c1-5-17(27-18-11-8-10-16(20)14-18)15-23-19(21-6-2)22-12-9-13-24(4)28(25,26)7-3/h8,10-11,14,17H,5-7,9,12-13,15H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-fluorophenoxy)butyl]guanidine?
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-fluorophenoxy)butyl]guanidine has a molecular weight of 416.56 g/mol, XLogP of 2.21, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-fluorophenoxy)butyl]guanidine is sourced from PubChem (CID 109475585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).