1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C21H24BrN5O — CID 111850870

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(OC)c(Br)c1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C21H24BrN5O/c1-23-21(24-13-16-8-9-20(28-2)19(22)12-16)25-14-17-6-3-4-7-18(17)15-27-11-5-10-26-27/h3-12H,13-15H2,1-2H3,(H2,23,24,25)
InChIKeyZHHXVAYNHAWCQS-UHFFFAOYSA-N
MW442.36 g/mol
LogP3.57
Rot. Bonds7

About 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111850870) has the molecular formula C21H24BrN5O and a molecular weight of 442.36 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111850870
Molecular FormulaC21H24BrN5O
Molecular Weight442.36 g/mol
Exact Mass441.12
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(OC)c(Br)c1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C21H24BrN5O/c1-23-21(24-13-16-8-9-20(28-2)19(22)12-16)25-14-17-6-3-4-7-18(17)15-27-11-5-10-26-27/h3-12H,13-15H2,1-2H3,(H2,23,24,25)
InChIKeyZHHXVAYNHAWCQS-UHFFFAOYSA-N
XLogP3.57
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 53.57
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-bromo-4-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216456
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111183196
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111250121
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850578
1-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111849446
2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850782
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111852153
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850512
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-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015254
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851028
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851027

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111850870) is 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(OC)c(Br)c1)NCc1ccccc1Cn1cccn1.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is ZHHXVAYNHAWCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O/c1-23-21(24-13-16-8-9-20(28-2)19(22)12-16)25-14-17-6-3-4-7-18(17)15-27-11-5-10-26-27/h3-12H,13-15H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 442.36 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111850870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).