1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine

C15H25FN4O3S — CID 111382223

IUPAC1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine
SMILESCCN/C(=N\CCNS(C)(=O)=O)NC(C)c1ccc(OC)c(F)c1
InChIInChI=1S/C15H25FN4O3S/c1-5-17-15(18-8-9-19-24(4,21)22)20-11(2)12-6-7-14(23-3)13(16)10-12/h6-7,10-11,19H,5,8-9H2,1-4H3,(H2,17,18,20)
InChIKeyDSAYHXDMSIXYHL-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.00
Rot. Bonds8

About 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine

1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine (PubChem CID 111382223) has the molecular formula C15H25FN4O3S and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine
PubChem CID111382223
Molecular FormulaC15H25FN4O3S
Molecular Weight360.46 g/mol
Exact Mass360.16
IUPAC Name1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine
SMILESCCN/C(=N\CCNS(C)(=O)=O)NC(C)c1ccc(OC)c(F)c1
InChIInChI=1S/C15H25FN4O3S/c1-5-17-15(18-8-9-19-24(4,21)22)20-11(2)12-6-7-14(23-3)13(16)10-12/h6-7,10-11,19H,5,8-9H2,1-4H3,(H2,17,18,20)
InChIKeyDSAYHXDMSIXYHL-UHFFFAOYSA-N
XLogP1.00
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.00
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

N-[2-[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111382462
1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111319683
N-[2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]ethyl]methanesulfonamide
CID 43208198
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111518649
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111382400
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111310731
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111382526
1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111322221
1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111319541
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111382468
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
CID 111298603
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111297717

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine (CID 111382223) is 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine is CCN/C(=N\CCNS(C)(=O)=O)NC(C)c1ccc(OC)c(F)c1.
What is the InChIKey of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine?
The InChIKey is DSAYHXDMSIXYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN4O3S/c1-5-17-15(18-8-9-19-24(4,21)22)20-11(2)12-6-7-14(23-3)13(16)10-12/h6-7,10-11,19H,5,8-9H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine?
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine has a molecular weight of 360.46 g/mol, XLogP of 1.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine is sourced from PubChem (CID 111382223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).