1-[(3-bromo-5-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine

C18H21BrFN3O2 — CID 111878711

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cc(F)cc(Br)c1)NCc1ccc(OC)cc1OC
InChIInChI=1S/C18H21BrFN3O2/c1-21-18(22-10-12-6-14(19)8-15(20)7-12)23-11-13-4-5-16(24-2)9-17(13)25-3/h4-9H,10-11H2,1-3H3,(H2,21,22,23)
InChIKeyHBDFXHBBYBNNLM-UHFFFAOYSA-N
MW410.29 g/mol
LogP3.47
Rot. Bonds6

About 1-[(3-bromo-5-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine

1-[(3-bromo-5-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111878711) has the molecular formula C18H21BrFN3O2 and a molecular weight of 410.29 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
PubChem CID111878711
Molecular FormulaC18H21BrFN3O2
Molecular Weight410.29 g/mol
Exact Mass409.08
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cc(F)cc(Br)c1)NCc1ccc(OC)cc1OC
InChIInChI=1S/C18H21BrFN3O2/c1-21-18(22-10-12-6-14(19)8-15(20)7-12)23-11-13-4-5-16(24-2)9-17(13)25-3/h4-9H,10-11H2,1-3H3,(H2,21,22,23)
InChIKeyHBDFXHBBYBNNLM-UHFFFAOYSA-N
XLogP3.47
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 53.47
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-[(4-bromophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875730
1-[(3-bromo-5-fluorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111202501
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111879797
1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111131879
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111677664
1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine
CID 111419743
4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111880054
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857864
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111878569
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111878568
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345091
methyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111878780

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine (CID 111878711) is 1-[(3-bromo-5-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine is C/N=C(\NCc1cc(F)cc(Br)c1)NCc1ccc(OC)cc1OC.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is HBDFXHBBYBNNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN3O2/c1-21-18(22-10-12-6-14(19)8-15(20)7-12)23-11-13-4-5-16(24-2)9-17(13)25-3/h4-9H,10-11H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine?
1-[(3-bromo-5-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 410.29 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111878711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).