2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine

C16H23BrN6 — CID 111698923

IUPAC2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Br)c1)NCCn1cnnc1CC
InChIInChI=1S/C16H23BrN6/c1-3-15-22-21-12-23(15)9-8-19-16(18-4-2)20-11-13-6-5-7-14(17)10-13/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H2,18,19,20)
InChIKeyIETVMJIMYNORGG-UHFFFAOYSA-N
MW379.31 g/mol
LogP2.36
Rot. Bonds7

About 2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine

2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (PubChem CID 111698923) has the molecular formula C16H23BrN6 and a molecular weight of 379.31 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
PubChem CID111698923
Molecular FormulaC16H23BrN6
Molecular Weight379.31 g/mol
Exact Mass378.12
IUPAC Name2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Br)c1)NCCn1cnnc1CC
InChIInChI=1S/C16H23BrN6/c1-3-15-22-21-12-23(15)9-8-19-16(18-4-2)20-11-13-6-5-7-14(17)10-13/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H2,18,19,20)
InChIKeyIETVMJIMYNORGG-UHFFFAOYSA-N
XLogP2.36
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 52.36
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

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111511592
2-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111699068
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111513413
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111698606
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
CID 111701315
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111699542
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700973
2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111700508
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701636
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700203
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511735
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(3-methylphenyl)ethyl]guanidine
CID 111700061

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (CID 111698923) is 2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is CCN/C(=N\Cc1cccc(Br)c1)NCCn1cnnc1CC.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The InChIKey is IETVMJIMYNORGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN6/c1-3-15-22-21-12-23(15)9-8-19-16(18-4-2)20-11-13-6-5-7-14(17)10-13/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine has a molecular weight of 379.31 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111698923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).