1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine

C18H23F2N3O3 — CID 111787095

IUPAC1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCc1ccco1)NCCOc1ccc(F)cc1F
InChIInChI=1S/C18H23F2N3O3/c1-21-18(22-7-3-9-24-13-15-4-2-10-25-15)23-8-11-26-17-6-5-14(19)12-16(17)20/h2,4-6,10,12H,3,7-9,11,13H2,1H3,(H2,21,22,23)
InChIKeyCFKNKVUQSOFTNB-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.71
Rot. Bonds10

About 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine

1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine (PubChem CID 111787095) has the molecular formula C18H23F2N3O3 and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
PubChem CID111787095
Molecular FormulaC18H23F2N3O3
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Name1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCc1ccco1)NCCOc1ccc(F)cc1F
InChIInChI=1S/C18H23F2N3O3/c1-21-18(22-7-3-9-24-13-15-4-2-10-25-15)23-8-11-26-17-6-5-14(19)12-16(17)20/h2,4-6,10,12H,3,7-9,11,13H2,1H3,(H2,21,22,23)
InChIKeyCFKNKVUQSOFTNB-UHFFFAOYSA-N
XLogP2.71
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.71
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-[4-(4-fluorophenoxy)butyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398428
1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111229848
1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111229849
1-(3-butoxypropyl)-3-[2-(2,4-difluorophenoxy)ethyl]-2-methylguanidine
CID 111783119
1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111787304
1-[2-(4-fluorophenyl)sulfanylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111567475
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111367785
2-(3-fluorophenyl)-N-[2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111400141
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398996
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979106
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111400033
1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-propylguanidine
CID 111782778

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine (CID 111787095) is 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCc1ccco1)NCCOc1ccc(F)cc1F.
What is the InChIKey of 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The InChIKey is CFKNKVUQSOFTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O3/c1-21-18(22-7-3-9-24-13-15-4-2-10-25-15)23-8-11-26-17-6-5-14(19)12-16(17)20/h2,4-6,10,12H,3,7-9,11,13H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine has a molecular weight of 367.40 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111787095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).