1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine

C21H28F2N4O3 — CID 111792523

IUPAC1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
SMILESC/N=C(\NCC(c1c(F)cccc1F)N(C)C)Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H28F2N4O3/c1-24-21(26-13-10-17(28-4)20(30-6)18(11-13)29-5)25-12-16(27(2)3)19-14(22)8-7-9-15(19)23/h7-11,16H,12H2,1-6H3,(H2,24,25,26)
InChIKeyQHQMIXTXGFYYTB-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.28
Rot. Bonds8

About 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine

1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine (PubChem CID 111792523) has the molecular formula C21H28F2N4O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
PubChem CID111792523
Molecular FormulaC21H28F2N4O3
Molecular Weight422.48 g/mol
Exact Mass422.21
IUPAC Name1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
SMILESC/N=C(\NCC(c1c(F)cccc1F)N(C)C)Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H28F2N4O3/c1-24-21(26-13-10-17(28-4)20(30-6)18(11-13)29-5)25-12-16(27(2)3)19-14(22)8-7-9-15(19)23/h7-11,16H,12H2,1-6H3,(H2,24,25,26)
InChIKeyQHQMIXTXGFYYTB-UHFFFAOYSA-N
XLogP3.28
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797207
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111790072
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111790071
1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
CID 111781146
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111794045
1-cyclopentyl-3-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111790947
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790750
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111794174
1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
CID 111146238
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111791293
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377882
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376145

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine?
The IUPAC name of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine (CID 111792523) is 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine is C/N=C(\NCC(c1c(F)cccc1F)N(C)C)Nc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine?
The InChIKey is QHQMIXTXGFYYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4O3/c1-24-21(26-13-10-17(28-4)20(30-6)18(11-13)29-5)25-12-16(27(2)3)19-14(22)8-7-9-15(19)23/h7-11,16H,12H2,1-6H3,(H2,24,25,26).
What are the key properties of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine?
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine has a molecular weight of 422.48 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine is sourced from PubChem (CID 111792523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).