1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine

C20H25ClFN3O2 — CID 111578027

IUPAC1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCCc1ccc(F)cc1Cl
InChIInChI=1S/C20H25ClFN3O2/c1-23-20(25-11-9-15-5-6-16(22)13-17(15)21)24-10-8-14-4-7-18(26-2)19(12-14)27-3/h4-7,12-13H,8-11H2,1-3H3,(H2,23,24,25)
InChIKeyBMMVIFVKCFZBHC-UHFFFAOYSA-N
MW393.89 g/mol
LogP3.45
Rot. Bonds8

About 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine

1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 111578027) has the molecular formula C20H25ClFN3O2 and a molecular weight of 393.89 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
PubChem CID111578027
Molecular FormulaC20H25ClFN3O2
Molecular Weight393.89 g/mol
Exact Mass393.16
IUPAC Name1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCCc1ccc(F)cc1Cl
InChIInChI=1S/C20H25ClFN3O2/c1-23-20(25-11-9-15-5-6-16(22)13-17(15)21)24-10-8-14-4-7-18(26-2)19(12-14)27-3/h4-7,12-13H,8-11H2,1-3H3,(H2,23,24,25)
InChIKeyBMMVIFVKCFZBHC-UHFFFAOYSA-N
XLogP3.45
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111228743
1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111215047
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine
CID 111836217
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine
CID 111567443
1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111578068
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171272
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111213214
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214127
1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111578093
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111200658
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111788113
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111213979

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine (CID 111578027) is 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine is C/N=C(/NCCc1ccc(OC)c(OC)c1)NCCc1ccc(F)cc1Cl.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is BMMVIFVKCFZBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O2/c1-23-20(25-11-9-15-5-6-16(22)13-17(15)21)24-10-8-14-4-7-18(26-2)19(12-14)27-3/h4-7,12-13H,8-11H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 393.89 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111578027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).