1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine

C18H21BrFN3O3 — CID 111146238

IUPAC1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
SMILESC/N=C(\NCc1ccc(Br)c(F)c1)Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H21BrFN3O3/c1-21-18(22-10-11-5-6-13(19)14(20)7-11)23-12-8-15(24-2)17(26-4)16(9-12)25-3/h5-9H,10H2,1-4H3,(H2,21,22,23)
InChIKeyXYGGEDRWXVKCHN-UHFFFAOYSA-N
MW426.29 g/mol
LogP3.80
Rot. Bonds6

About 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine

1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine (PubChem CID 111146238) has the molecular formula C18H21BrFN3O3 and a molecular weight of 426.29 g/mol. Its IUPAC name is 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine.

Molecular Properties

Compound Name1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
PubChem CID111146238
Molecular FormulaC18H21BrFN3O3
Molecular Weight426.29 g/mol
Exact Mass425.08
IUPAC Name1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
SMILESC/N=C(\NCc1ccc(Br)c(F)c1)Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H21BrFN3O3/c1-21-18(22-10-11-5-6-13(19)14(20)7-11)23-12-8-15(24-2)17(26-4)16(9-12)25-3/h5-9H,10H2,1-4H3,(H2,21,22,23)
InChIKeyXYGGEDRWXVKCHN-UHFFFAOYSA-N
XLogP3.80
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 53.80
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'}

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Related Compounds

1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797199
1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126942
1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111264477
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111786400
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111131644
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[(4-bromo-3-fluorophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111566912
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111831601
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
CID 111792523
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111243917
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111243916
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376658

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine?
The IUPAC name of 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine (CID 111146238) is 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine.
What is the SMILES notation for 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine?
The canonical SMILES for 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine is C/N=C(\NCc1ccc(Br)c(F)c1)Nc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine?
The InChIKey is XYGGEDRWXVKCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN3O3/c1-21-18(22-10-11-5-6-13(19)14(20)7-11)23-12-8-15(24-2)17(26-4)16(9-12)25-3/h5-9H,10H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine?
1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine has a molecular weight of 426.29 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine is sourced from PubChem (CID 111146238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).