1-[2-(3-bromophenyl)-2-methylpropyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine

C18H27BrN6 — CID 111701361

IUPAC1-[2-(3-bromophenyl)-2-methylpropyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
SMILESCCc1nncn1CCN/C(=N\C)NCC(C)(C)c1cccc(Br)c1
InChIInChI=1S/C18H27BrN6/c1-5-16-24-23-13-25(16)10-9-21-17(20-4)22-12-18(2,3)14-7-6-8-15(19)11-14/h6-8,11,13H,5,9-10,12H2,1-4H3,(H2,20,21,22)
InChIKeyBTEOJLKPSMVTNT-UHFFFAOYSA-N
MW407.36 g/mol
LogP2.75
Rot. Bonds7

About 1-[2-(3-bromophenyl)-2-methylpropyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine

1-[2-(3-bromophenyl)-2-methylpropyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine (PubChem CID 111701361) has the molecular formula C18H27BrN6 and a molecular weight of 407.36 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)-2-methylpropyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)-2-methylpropyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
PubChem CID111701361
Molecular FormulaC18H27BrN6
Molecular Weight407.36 g/mol
Exact Mass406.15
IUPAC Name1-[2-(3-bromophenyl)-2-methylpropyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
SMILESCCc1nncn1CCN/C(=N\C)NCC(C)(C)c1cccc(Br)c1
InChIInChI=1S/C18H27BrN6/c1-5-16-24-23-13-25(16)10-9-21-17(20-4)22-12-18(2,3)14-7-6-8-15(19)11-14/h6-8,11,13H,5,9-10,12H2,1-4H3,(H2,20,21,22)
InChIKeyBTEOJLKPSMVTNT-UHFFFAOYSA-N
XLogP2.75
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 52.75
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-[2-(4-tert-butylphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700641
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698923
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111699895
1-[(5-bromo-2-methoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700122
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111699284
N-(5-bromo-2-methylphenyl)-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111700190
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111699944
1-[2-(3-chlorophenoxy)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111699558
1-[(3-cyanophenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111699839
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512187
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide
CID 111701684
1-[(4-bromo-3-fluorophenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700074

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)-2-methylpropyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3-bromophenyl)-2-methylpropyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine (CID 111701361) is 1-[2-(3-bromophenyl)-2-methylpropyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3-bromophenyl)-2-methylpropyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3-bromophenyl)-2-methylpropyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine is CCc1nncn1CCN/C(=N\C)NCC(C)(C)c1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenyl)-2-methylpropyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
The InChIKey is BTEOJLKPSMVTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN6/c1-5-16-24-23-13-25(16)10-9-21-17(20-4)22-12-18(2,3)14-7-6-8-15(19)11-14/h6-8,11,13H,5,9-10,12H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[2-(3-bromophenyl)-2-methylpropyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
1-[2-(3-bromophenyl)-2-methylpropyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine has a molecular weight of 407.36 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)-2-methylpropyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111701361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).