1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide

C21H29FIN3O3 — CID 111836520

IUPAC1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(F)cc1)NCCc1c(OC)cc(OC)cc1OC.I
InChIInChI=1S/C21H28FN3O3.HI/c1-23-21(24-11-9-15-5-7-16(22)8-6-15)25-12-10-18-19(27-3)13-17(26-2)14-20(18)28-4;/h5-8,13-14H,9-12H2,1-4H3,(H2,23,24,25);1H
InChIKeyXAVYCQIOLOHTMC-UHFFFAOYSA-N
MW517.38 g/mol
LogP3.42
Rot. Bonds9

About 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111836520) has the molecular formula C21H29FIN3O3 and a molecular weight of 517.38 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111836520
Molecular FormulaC21H29FIN3O3
Molecular Weight517.38 g/mol
Exact Mass517.12
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(F)cc1)NCCc1c(OC)cc(OC)cc1OC.I
InChIInChI=1S/C21H28FN3O3.HI/c1-23-21(24-11-9-15-5-7-16(22)8-6-15)25-12-10-18-19(27-3)13-17(26-2)14-20(18)28-4;/h5-8,13-14H,9-12H2,1-4H3,(H2,23,24,25);1H
InChIKeyXAVYCQIOLOHTMC-UHFFFAOYSA-N
XLogP3.42
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.38
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-fluorophenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111233205
1-(2-methoxyethyl)-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111544660
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111229007
1-[2-(4-fluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230762
2-methyl-1-(2-methylpropyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
CID 111835555
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111228743
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171272
2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111837366
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169363
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111589362
N-[5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111228840
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111836520) is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(F)cc1)NCCc1c(OC)cc(OC)cc1OC.I.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is XAVYCQIOLOHTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3.HI/c1-23-21(24-11-9-15-5-7-16(22)8-6-15)25-12-10-18-19(27-3)13-17(26-2)14-20(18)28-4;/h5-8,13-14H,9-12H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 517.38 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111836520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).