1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine

C18H23F2N3O2 — CID 111542426

IUPAC1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
SMILESCOCC/N=C(\NCCc1ccco1)NC(C)c1ccc(F)cc1F
InChIInChI=1S/C18H23F2N3O2/c1-13(16-6-5-14(19)12-17(16)20)23-18(22-9-11-24-2)21-8-7-15-4-3-10-25-15/h3-6,10,12-13H,7-9,11H2,1-2H3,(H2,21,22,23)
InChIKeyPXJLUMXROOLQCV-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.04
Rot. Bonds8

About 1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine

1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine (PubChem CID 111542426) has the molecular formula C18H23F2N3O2 and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
PubChem CID111542426
Molecular FormulaC18H23F2N3O2
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
SMILESCOCC/N=C(\NCCc1ccco1)NC(C)c1ccc(F)cc1F
InChIInChI=1S/C18H23F2N3O2/c1-13(16-6-5-14(19)12-17(16)20)23-18(22-9-11-24-2)21-8-7-15-4-3-10-25-15/h3-6,10,12-13H,7-9,11H2,1-2H3,(H2,21,22,23)
InChIKeyPXJLUMXROOLQCV-UHFFFAOYSA-N
XLogP3.04
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111323662
1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111323690
1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110058415
1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110060654
1-[2-(4-chlorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111540992
1-[2-(2-chlorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 111751345
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110054385
1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110913806
1-[2-(furan-2-yl)ethyl]-3-(3-methoxypropyl)-2-propylguanidine;hydroiodide
CID 111494531
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236678
1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 110052397
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110054851

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine?
The IUPAC name of 1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine (CID 111542426) is 1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine is COCC/N=C(\NCCc1ccco1)NC(C)c1ccc(F)cc1F.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine?
The InChIKey is PXJLUMXROOLQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O2/c1-13(16-6-5-14(19)12-17(16)20)23-18(22-9-11-24-2)21-8-7-15-4-3-10-25-15/h3-6,10,12-13H,7-9,11H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine?
1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine has a molecular weight of 351.40 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine is sourced from PubChem (CID 111542426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).