1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide

C20H27FIN3O2 — CID 109406639

IUPAC1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOCc1ccccc1OC)NCc1ccc(F)c(C)c1.I
InChIInChI=1S/C20H26FN3O2.HI/c1-15-12-16(8-9-18(15)21)13-24-20(22-2)23-10-11-26-14-17-6-4-5-7-19(17)25-3;/h4-9,12H,10-11,13-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyGGQLFBYWAKCZPD-UHFFFAOYSA-N
MW487.36 g/mol
LogP3.64
Rot. Bonds8

About 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide

1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 109406639) has the molecular formula C20H27FIN3O2 and a molecular weight of 487.36 g/mol. Its IUPAC name is 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide
PubChem CID109406639
Molecular FormulaC20H27FIN3O2
Molecular Weight487.36 g/mol
Exact Mass487.11
IUPAC Name1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOCc1ccccc1OC)NCc1ccc(F)c(C)c1.I
InChIInChI=1S/C20H26FN3O2.HI/c1-15-12-16(8-9-18(15)21)13-24-20(22-2)23-10-11-26-14-17-6-4-5-7-19(17)25-3;/h4-9,12H,10-11,13-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyGGQLFBYWAKCZPD-UHFFFAOYSA-N
XLogP3.64
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 53.64
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340878
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109401434
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 109401435
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 109403499
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 109401963
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216563
1-[(3-methoxy-4-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215830
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111213979
1-[(3-methoxy-4-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111338937
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 109401108
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111854125
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111854142

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide (CID 109406639) is 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCOCc1ccccc1OC)NCc1ccc(F)c(C)c1.I.
What is the InChIKey of 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is GGQLFBYWAKCZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2.HI/c1-15-12-16(8-9-18(15)21)13-24-20(22-2)23-10-11-26-14-17-6-4-5-7-19(17)25-3;/h4-9,12H,10-11,13-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide?
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 487.36 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109406639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).