2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide

C14H23BrIN3O2 — CID 110940871

IUPAC2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)ccc1OC)NCCOC.I
InChIInChI=1S/C14H22BrN3O2.HI/c1-4-16-14(17-7-8-19-2)18-10-11-9-12(15)5-6-13(11)20-3;/h5-6,9H,4,7-8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyVUGQHNJKSZIIBW-UHFFFAOYSA-N
MW472.17 g/mol
LogP2.78
Rot. Bonds7

About 2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide

2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 110940871) has the molecular formula C14H23BrIN3O2 and a molecular weight of 472.17 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID110940871
Molecular FormulaC14H23BrIN3O2
Molecular Weight472.17 g/mol
Exact Mass471.00
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)ccc1OC)NCCOC.I
InChIInChI=1S/C14H22BrN3O2.HI/c1-4-16-14(17-7-8-19-2)18-10-11-9-12(15)5-6-13(11)20-3;/h5-6,9H,4,7-8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyVUGQHNJKSZIIBW-UHFFFAOYSA-N
XLogP2.78
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.17
LogP ≤ 52.78
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide 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-tert-butyl-3-ethylguanidine
CID 110965724
2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988569
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941007
2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189583
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 75419731
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111221990
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234536
2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 111592705
1-[[[N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111569773
1-ethyl-3-(2-methoxyethyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110939469
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368183
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111604243

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide (CID 110940871) is 2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(Br)ccc1OC)NCCOC.I.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is VUGQHNJKSZIIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2.HI/c1-4-16-14(17-7-8-19-2)18-10-11-9-12(15)5-6-13(11)20-3;/h5-6,9H,4,7-8,10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 472.17 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 110940871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).