1-[(4-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-1,2-dimethylguanidine;hydroiodide

C18H25FIN3O2 — CID 111307325

IUPAC1-[(4-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCc1ccco1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C18H24FN3O2.HI/c1-20-18(22(2)13-15-6-8-16(19)9-7-15)21-10-4-11-23-14-17-5-3-12-24-17;/h3,5-9,12H,4,10-11,13-14H2,1-2H3,(H,20,21);1H
InChIKeySHIZXDIQRUIILG-UHFFFAOYSA-N
MW461.32 g/mol
LogP3.65
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-1,2-dimethylguanidine;hydroiodide

1-[(4-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111307325) has the molecular formula C18H25FIN3O2 and a molecular weight of 461.32 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111307325
Molecular FormulaC18H25FIN3O2
Molecular Weight461.32 g/mol
Exact Mass461.10
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCc1ccco1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C18H24FN3O2.HI/c1-20-18(22(2)13-15-6-8-16(19)9-7-15)21-10-4-11-23-14-17-5-3-12-24-17;/h3,5-9,12H,4,10-11,13-14H2,1-2H3,(H,20,21);1H
InChIKeySHIZXDIQRUIILG-UHFFFAOYSA-N
XLogP3.65
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 53.65
H-Bond Donors ≤ 51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111229848
3-[3-(furan-2-ylmethoxy)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111281995
1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111229849
3-(3-cyclopentyloxypropyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111306551
1-[4-(4-fluorophenoxy)butyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398428
2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111307329
1-[2-(4-fluorophenyl)sulfanylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111567475
1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111787095
1-[(4-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-1,2-dimethylguanidine;hydroiodide
CID 111307959
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111400114
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine
CID 111287775
1-[(4-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-1,2-dimethylguanidine
CID 111307960

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-1,2-dimethylguanidine;hydroiodide (CID 111307325) is 1-[(4-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCCCOCc1ccco1)N(C)Cc1ccc(F)cc1.I.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is SHIZXDIQRUIILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2.HI/c1-20-18(22(2)13-15-6-8-16(19)9-7-15)21-10-4-11-23-14-17-5-3-12-24-17;/h3,5-9,12H,4,10-11,13-14H2,1-2H3,(H,20,21);1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-1,2-dimethylguanidine;hydroiodide?
1-[(4-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 461.32 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111307325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).