2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine

C15H24BrN3O — CID 110965724

IUPAC2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(Br)ccc1OC)NC(C)(C)C
InChIInChI=1S/C15H24BrN3O/c1-6-17-14(19-15(2,3)4)18-10-11-9-12(16)7-8-13(11)20-5/h7-9H,6,10H2,1-5H3,(H2,17,18,19)
InChIKeyZTRNBARXXCNWKY-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.31
Rot. Bonds4

About 2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine

2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine (PubChem CID 110965724) has the molecular formula C15H24BrN3O and a molecular weight of 342.28 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine
PubChem CID110965724
Molecular FormulaC15H24BrN3O
Molecular Weight342.28 g/mol
Exact Mass341.11
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(Br)ccc1OC)NC(C)(C)C
InChIInChI=1S/C15H24BrN3O/c1-6-17-14(19-15(2,3)4)18-10-11-9-12(16)7-8-13(11)20-5/h7-9H,6,10H2,1-5H3,(H2,17,18,19)
InChIKeyZTRNBARXXCNWKY-UHFFFAOYSA-N
XLogP3.31
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940871
2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine
CID 111092778
2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988569
2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 111592705
2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189583
1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 110966714
2-[(3-bromophenyl)methyl]-1-tert-butyl-3-ethylguanidine
CID 110965962
2-[(2-bromo-5-fluorophenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110967221
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110966081
methyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 110965590
1-[[[N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111569773
1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine
CID 111547337

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine (CID 110965724) is 2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine is CCN/C(=N\Cc1cc(Br)ccc1OC)NC(C)(C)C.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine?
The InChIKey is ZTRNBARXXCNWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O/c1-6-17-14(19-15(2,3)4)18-10-11-9-12(16)7-8-13(11)20-5/h7-9H,6,10H2,1-5H3,(H2,17,18,19).
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine?
2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine has a molecular weight of 342.28 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine is sourced from PubChem (CID 110965724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).