2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-butyl-3-ethylguanidine

C16H26BrN3O2 — CID 111149776

IUPAC2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-butyl-3-ethylguanidine
SMILESCCCCN/C(=N/Cc1cc(OC)c(OC)cc1Br)NCC
InChIInChI=1S/C16H26BrN3O2/c1-5-7-8-19-16(18-6-2)20-11-12-9-14(21-3)15(22-4)10-13(12)17/h9-10H,5-8,11H2,1-4H3,(H2,18,19,20)
InChIKeyJFKRGDLDETXBMI-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.32
Rot. Bonds8

About 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-butyl-3-ethylguanidine

2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-butyl-3-ethylguanidine (PubChem CID 111149776) has the molecular formula C16H26BrN3O2 and a molecular weight of 372.31 g/mol. Its IUPAC name is 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-butyl-3-ethylguanidine.

Molecular Properties

Compound Name2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-butyl-3-ethylguanidine
PubChem CID111149776
Molecular FormulaC16H26BrN3O2
Molecular Weight372.31 g/mol
Exact Mass371.12
IUPAC Name2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-butyl-3-ethylguanidine
SMILESCCCCN/C(=N/Cc1cc(OC)c(OC)cc1Br)NCC
InChIInChI=1S/C16H26BrN3O2/c1-5-7-8-19-16(18-6-2)20-11-12-9-14(21-3)15(22-4)10-13(12)17/h9-10H,5-8,11H2,1-4H3,(H2,18,19,20)
InChIKeyJFKRGDLDETXBMI-UHFFFAOYSA-N
XLogP3.32
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-ethyl-3-pentyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111129188
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111391270
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972705
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002364
3-[[N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941736
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111627858
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368183
1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111149626
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111928990
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111691778
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523068
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111534413

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-butyl-3-ethylguanidine?
The IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-butyl-3-ethylguanidine (CID 111149776) is 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-butyl-3-ethylguanidine.
What is the SMILES notation for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-butyl-3-ethylguanidine?
The canonical SMILES for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-butyl-3-ethylguanidine is CCCCN/C(=N/Cc1cc(OC)c(OC)cc1Br)NCC.
What is the InChIKey of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-butyl-3-ethylguanidine?
The InChIKey is JFKRGDLDETXBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O2/c1-5-7-8-19-16(18-6-2)20-11-12-9-14(21-3)15(22-4)10-13(12)17/h9-10H,5-8,11H2,1-4H3,(H2,18,19,20).
What are the key properties of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-butyl-3-ethylguanidine?
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-butyl-3-ethylguanidine has a molecular weight of 372.31 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-butyl-3-ethylguanidine is sourced from PubChem (CID 111149776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).