1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine

C18H22BrN3O — CID 110949264

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
SMILESC/N=C(/NCc1ccc(OC)c(Br)c1)NC(C)c1ccccc1
InChIInChI=1S/C18H22BrN3O/c1-13(15-7-5-4-6-8-15)22-18(20-2)21-12-14-9-10-17(23-3)16(19)11-14/h4-11,13H,12H2,1-3H3,(H2,20,21,22)
InChIKeyOTROAIGJHRCRON-UHFFFAOYSA-N
MW376.30 g/mol
LogP3.88
Rot. Bonds5

About 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine

1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine (PubChem CID 110949264) has the molecular formula C18H22BrN3O and a molecular weight of 376.30 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
PubChem CID110949264
Molecular FormulaC18H22BrN3O
Molecular Weight376.30 g/mol
Exact Mass375.09
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
SMILESC/N=C(/NCc1ccc(OC)c(Br)c1)NC(C)c1ccccc1
InChIInChI=1S/C18H22BrN3O/c1-13(15-7-5-4-6-8-15)22-18(20-2)21-12-14-9-10-17(23-3)16(19)11-14/h4-11,13H,12H2,1-3H3,(H2,20,21,22)
InChIKeyOTROAIGJHRCRON-UHFFFAOYSA-N
XLogP3.88
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949219
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126552
1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948881
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180420
1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine
CID 95761097
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216456
1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110966139
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948013
1-[(4-fluorophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949028
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969849
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941131
2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 110948318

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine (CID 110949264) is 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine is C/N=C(/NCc1ccc(OC)c(Br)c1)NC(C)c1ccccc1.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine?
The InChIKey is OTROAIGJHRCRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O/c1-13(15-7-5-4-6-8-15)22-18(20-2)21-12-14-9-10-17(23-3)16(19)11-14/h4-11,13H,12H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine?
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine has a molecular weight of 376.30 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine is sourced from PubChem (CID 110949264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).