1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide

C17H23FIN3O2 — CID 111366872

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccco1)N(C)Cc1ccc(OC)c(F)c1.I
InChIInChI=1S/C17H22FN3O2.HI/c1-19-17(20-9-8-14-5-4-10-23-14)21(2)12-13-6-7-16(22-3)15(18)11-13;/h4-7,10-11H,8-9,12H2,1-3H3,(H,19,20);1H
InChIKeyDDMIHDSDCSBFGI-UHFFFAOYSA-N
MW447.29 g/mol
LogP3.30
Rot. Bonds6

About 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide

1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111366872) has the molecular formula C17H23FIN3O2 and a molecular weight of 447.29 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111366872
Molecular FormulaC17H23FIN3O2
Molecular Weight447.29 g/mol
Exact Mass447.08
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccco1)N(C)Cc1ccc(OC)c(F)c1.I
InChIInChI=1S/C17H22FN3O2.HI/c1-19-17(20-9-8-14-5-4-10-23-14)21(2)12-13-6-7-16(22-3)15(18)11-13;/h4-7,10-11H,8-9,12H2,1-3H3,(H,19,20);1H
InChIKeyDDMIHDSDCSBFGI-UHFFFAOYSA-N
XLogP3.30
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-1-methylguanidine
CID 110053662
1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine
CID 110061124
3-[2-(furan-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111281190
1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109402812
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine
CID 111287775
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111355004
1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111517606
2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110061122
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110054867
1-[(4-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111307325
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282324
3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111414604

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide (CID 111366872) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCCc1ccco1)N(C)Cc1ccc(OC)c(F)c1.I.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is DDMIHDSDCSBFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2.HI/c1-19-17(20-9-8-14-5-4-10-23-14)21(2)12-13-6-7-16(22-3)15(18)11-13;/h4-7,10-11H,8-9,12H2,1-3H3,(H,19,20);1H.
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 447.29 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111366872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).