1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine

C14H22BrN3O2S — CID 111275835

IUPAC1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
SMILESCCN/C(=N\CCS(C)(=O)=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C14H22BrN3O2S/c1-4-16-14(17-9-10-21(3,19)20)18(2)11-12-7-5-6-8-13(12)15/h5-8H,4,9-11H2,1-3H3,(H,16,17)
InChIKeyHIFFMVAGUYXTEZ-UHFFFAOYSA-N
MW376.32 g/mol
LogP1.89
Rot. Bonds6

About 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine

1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine (PubChem CID 111275835) has the molecular formula C14H22BrN3O2S and a molecular weight of 376.32 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
PubChem CID111275835
Molecular FormulaC14H22BrN3O2S
Molecular Weight376.32 g/mol
Exact Mass375.06
IUPAC Name1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
SMILESCCN/C(=N\CCS(C)(=O)=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C14H22BrN3O2S/c1-4-16-14(17-9-10-21(3,19)20)18(2)11-12-7-5-6-8-13(12)15/h5-8H,4,9-11H2,1-3H3,(H,16,17)
InChIKeyHIFFMVAGUYXTEZ-UHFFFAOYSA-N
XLogP1.89
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111294490
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 110950928
1-[(2-bromophenyl)methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine
CID 111276057
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111276045
N-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111275976
2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111276358
1-[(2-bromophenyl)methyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 111275822
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine
CID 111276341
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-(2-methylsulfonylethyl)guanidine
CID 111289077
N-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111276053
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111276199
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide
CID 111276340

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine (CID 111275835) is 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine is CCN/C(=N\CCS(C)(=O)=O)N(C)Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine?
The InChIKey is HIFFMVAGUYXTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2S/c1-4-16-14(17-9-10-21(3,19)20)18(2)11-12-7-5-6-8-13(12)15/h5-8H,4,9-11H2,1-3H3,(H,16,17).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine?
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine has a molecular weight of 376.32 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine is sourced from PubChem (CID 111275835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).