1-[(2-bromophenyl)methyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine;hydroiodide

C17H29BrIN3O — CID 111275822

IUPAC1-[(2-bromophenyl)methyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCC)N(C)Cc1ccccc1Br.I
InChIInChI=1S/C17H28BrN3O.HI/c1-4-19-17(20-12-8-9-13-22-5-2)21(3)14-15-10-6-7-11-16(15)18;/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3,(H,19,20);1H
InChIKeySSJGNVJNMOMNMS-UHFFFAOYSA-N
MW498.25 g/mol
LogP4.28
Rot. Bonds9

About 1-[(2-bromophenyl)methyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine;hydroiodide

1-[(2-bromophenyl)methyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111275822) has the molecular formula C17H29BrIN3O and a molecular weight of 498.25 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID111275822
Molecular FormulaC17H29BrIN3O
Molecular Weight498.25 g/mol
Exact Mass497.05
IUPAC Name1-[(2-bromophenyl)methyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCC)N(C)Cc1ccccc1Br.I
InChIInChI=1S/C17H28BrN3O.HI/c1-4-19-17(20-12-8-9-13-22-5-2)21(3)14-15-10-6-7-11-16(15)18;/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3,(H,19,20);1H
InChIKeySSJGNVJNMOMNMS-UHFFFAOYSA-N
XLogP4.28
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.25
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-[(2-bromophenyl)methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine
CID 111276057
2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111276358
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 111275835
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide
CID 111276340
1-benzyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951991
N-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111275976
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine
CID 111276341
N-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111276053
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287588
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111276199
1-[(2-bromophenyl)methyl]-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide
CID 111275828
1-[(2,4-dimethoxyphenyl)methyl]-2-(3-ethoxypropyl)-3-ethyl-1-methylguanidine
CID 111296071

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-bromophenyl)methyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine;hydroiodide (CID 111275822) is 1-[(2-bromophenyl)methyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine;hydroiodide is CCN/C(=N\CCCCOCC)N(C)Cc1ccccc1Br.I.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is SSJGNVJNMOMNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3O.HI/c1-4-19-17(20-12-8-9-13-22-5-2)21(3)14-15-10-6-7-11-16(15)18;/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3,(H,19,20);1H.
What are the key properties of 1-[(2-bromophenyl)methyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine;hydroiodide?
1-[(2-bromophenyl)methyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 498.25 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111275822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).