1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(oxan-4-yloxy)propyl]guanidine

C20H32FN3O2S — CID 111667364

IUPAC1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
SMILESCCN/C(=N\CCCSc1ccc(F)cc1)NCCCOC1CCOCC1
InChIInChI=1S/C20H32FN3O2S/c1-2-22-20(23-11-3-13-26-18-9-14-25-15-10-18)24-12-4-16-27-19-7-5-17(21)6-8-19/h5-8,18H,2-4,9-16H2,1H3,(H2,22,23,24)
InChIKeyONHOWDFAFQQSEI-UHFFFAOYSA-N
MW397.56 g/mol
LogP3.45
Rot. Bonds11

About 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(oxan-4-yloxy)propyl]guanidine

1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(oxan-4-yloxy)propyl]guanidine (PubChem CID 111667364) has the molecular formula C20H32FN3O2S and a molecular weight of 397.56 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(oxan-4-yloxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
PubChem CID111667364
Molecular FormulaC20H32FN3O2S
Molecular Weight397.56 g/mol
Exact Mass397.22
IUPAC Name1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
SMILESCCN/C(=N\CCCSc1ccc(F)cc1)NCCCOC1CCOCC1
InChIInChI=1S/C20H32FN3O2S/c1-2-22-20(23-11-3-13-26-18-9-14-25-15-10-18)24-12-4-16-27-19-7-5-17(21)6-8-19/h5-8,18H,2-4,9-16H2,1H3,(H2,22,23,24)
InChIKeyONHOWDFAFQQSEI-UHFFFAOYSA-N
XLogP3.45
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.45
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-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667612
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111311251
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667702
1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111567448
2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111310992
1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 110988509
tert-butyl N-[3-[[ethylamino-[3-(oxan-4-yloxy)propylamino]methylidene]amino]propyl]carbamate
CID 111667758
N-[2-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111310826
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111230993
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111311045
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111311273
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667326

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(oxan-4-yloxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(oxan-4-yloxy)propyl]guanidine (CID 111667364) is 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(oxan-4-yloxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(oxan-4-yloxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(oxan-4-yloxy)propyl]guanidine is CCN/C(=N\CCCSc1ccc(F)cc1)NCCCOC1CCOCC1.
What is the InChIKey of 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(oxan-4-yloxy)propyl]guanidine?
The InChIKey is ONHOWDFAFQQSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O2S/c1-2-22-20(23-11-3-13-26-18-9-14-25-15-10-18)24-12-4-16-27-19-7-5-17(21)6-8-19/h5-8,18H,2-4,9-16H2,1H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(oxan-4-yloxy)propyl]guanidine?
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(oxan-4-yloxy)propyl]guanidine has a molecular weight of 397.56 g/mol, XLogP of 3.45, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(oxan-4-yloxy)propyl]guanidine is sourced from PubChem (CID 111667364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).