2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine

C17H24BrN5O — CID 111905985

IUPAC2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(Br)c1)NCCCn1cccn1
InChIInChI=1S/C17H24BrN5O/c1-3-19-17(20-8-4-10-23-11-5-9-22-23)21-13-14-6-7-16(24-2)15(18)12-14/h5-7,9,11-12H,3-4,8,10,13H2,1-2H3,(H2,19,20,21)
InChIKeyZLVKBWVGPKLBIJ-UHFFFAOYSA-N
MW394.32 g/mol
LogP2.80
Rot. Bonds8

About 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine

2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111905985) has the molecular formula C17H24BrN5O and a molecular weight of 394.32 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111905985
Molecular FormulaC17H24BrN5O
Molecular Weight394.32 g/mol
Exact Mass393.12
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(Br)c1)NCCCn1cccn1
InChIInChI=1S/C17H24BrN5O/c1-3-19-17(20-8-4-10-23-11-5-9-22-23)21-13-14-6-7-16(24-2)15(18)12-14/h5-7,9,11-12H,3-4,8,10,13H2,1-2H3,(H2,19,20,21)
InChIKeyZLVKBWVGPKLBIJ-UHFFFAOYSA-N
XLogP2.80
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111202759
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905605
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903938
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904817
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904505
methyl 5-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111905243
2-[(4-bromophenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111875711
2-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 91642147
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955803
2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 110954986
1-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905941
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905918

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111905985) is 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(OC)c(Br)c1)NCCCn1cccn1.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is ZLVKBWVGPKLBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN5O/c1-3-19-17(20-8-4-10-23-11-5-9-22-23)21-13-14-6-7-16(24-2)15(18)12-14/h5-7,9,11-12H,3-4,8,10,13H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine?
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 394.32 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111905985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).