1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-fluorophenoxy)propyl]guanidine

C17H29FN4O3S — CID 111684134

IUPAC1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-fluorophenoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1F)NCCCNS(=O)(=O)CC
InChIInChI=1S/C17H29FN4O3S/c1-4-19-17(20-11-8-12-22-26(23,24)5-2)21-13-14(3)25-16-10-7-6-9-15(16)18/h6-7,9-10,14,22H,4-5,8,11-13H2,1-3H3,(H2,19,20,21)
InChIKeyRQBJCSQRWILGQA-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.48
Rot. Bonds11

About 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-fluorophenoxy)propyl]guanidine

1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-fluorophenoxy)propyl]guanidine (PubChem CID 111684134) has the molecular formula C17H29FN4O3S and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-fluorophenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-fluorophenoxy)propyl]guanidine
PubChem CID111684134
Molecular FormulaC17H29FN4O3S
Molecular Weight388.51 g/mol
Exact Mass388.19
IUPAC Name1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-fluorophenoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1F)NCCCNS(=O)(=O)CC
InChIInChI=1S/C17H29FN4O3S/c1-4-19-17(20-11-8-12-22-26(23,24)5-2)21-13-14(3)25-16-10-7-6-9-15(16)18/h6-7,9-10,14,22H,4-5,8,11-13H2,1-3H3,(H2,19,20,21)
InChIKeyRQBJCSQRWILGQA-UHFFFAOYSA-N
XLogP1.48
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.48
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

1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111685107
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-methylphenoxy)propyl]guanidine
CID 111686460
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111684470
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111681227
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111987932
N-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111684644
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111684504
1-[4-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111684317
N-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111684954
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine
CID 111881657
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404435
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(3-methoxypropyl)guanidine
CID 111494506

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-fluorophenoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-fluorophenoxy)propyl]guanidine (CID 111684134) is 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-fluorophenoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-fluorophenoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-fluorophenoxy)propyl]guanidine is CCN/C(=N\CC(C)Oc1ccccc1F)NCCCNS(=O)(=O)CC.
What is the InChIKey of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-fluorophenoxy)propyl]guanidine?
The InChIKey is RQBJCSQRWILGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN4O3S/c1-4-19-17(20-11-8-12-22-26(23,24)5-2)21-13-14(3)25-16-10-7-6-9-15(16)18/h6-7,9-10,14,22H,4-5,8,11-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-fluorophenoxy)propyl]guanidine?
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-fluorophenoxy)propyl]guanidine has a molecular weight of 388.51 g/mol, XLogP of 1.48, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-fluorophenoxy)propyl]guanidine is sourced from PubChem (CID 111684134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).