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

C17H26FN3OS — CID 111528549

IUPAC1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(F)c1)NC1CCC(SC)C1
InChIInChI=1S/C17H26FN3OS/c1-4-19-17(21-13-6-7-14(10-13)23-3)20-11-12-5-8-16(22-2)15(18)9-12/h5,8-9,13-14H,4,6-7,10-11H2,1-3H3,(H2,19,20,21)
InChIKeyIGOQJVZXSVNGTJ-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.17
Rot. Bonds6

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

1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine (PubChem CID 111528549) has the molecular formula C17H26FN3OS and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
PubChem CID111528549
Molecular FormulaC17H26FN3OS
Molecular Weight339.48 g/mol
Exact Mass339.18
IUPAC Name1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(F)c1)NC1CCC(SC)C1
InChIInChI=1S/C17H26FN3OS/c1-4-19-17(21-13-6-7-14(10-13)23-3)20-11-12-5-8-16(22-2)15(18)9-12/h5,8-9,13-14H,4,6-7,10-11H2,1-3H3,(H2,19,20,21)
InChIKeyIGOQJVZXSVNGTJ-UHFFFAOYSA-N
XLogP3.17
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

methyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111530379
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190151
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide
CID 111997294
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530261
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529668
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111529862
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528812
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530727
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530302
1-ethyl-2-[(3-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530651
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109387120
N-ethyl-3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111528638

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine (CID 111528549) is 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine is CCN/C(=N\Cc1ccc(OC)c(F)c1)NC1CCC(SC)C1.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The InChIKey is IGOQJVZXSVNGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3OS/c1-4-19-17(21-13-6-7-14(10-13)23-3)20-11-12-5-8-16(22-2)15(18)9-12/h5,8-9,13-14H,4,6-7,10-11H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine has a molecular weight of 339.48 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine is sourced from PubChem (CID 111528549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).