1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide

C14H23ClIN3O2S — CID 111294490

IUPAC1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCS(C)(=O)=O)N(C)Cc1ccccc1Cl.I
InChIInChI=1S/C14H22ClN3O2S.HI/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);1H
InChIKeyBBZGRSUVQXWOMG-UHFFFAOYSA-N
MW459.78 g/mol
LogP2.40
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide

1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111294490) has the molecular formula C14H23ClIN3O2S and a molecular weight of 459.78 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide
PubChem CID111294490
Molecular FormulaC14H23ClIN3O2S
Molecular Weight459.78 g/mol
Exact Mass459.02
IUPAC Name1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCS(C)(=O)=O)N(C)Cc1ccccc1Cl.I
InChIInChI=1S/C14H22ClN3O2S.HI/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);1H
InChIKeyBBZGRSUVQXWOMG-UHFFFAOYSA-N
XLogP2.40
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.78
LogP ≤ 52.40
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 111275835
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 110950928
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951479
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111294910
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-(2-methylsulfonylethyl)guanidine
CID 111289077
2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111980201
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111294780
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111287593
3-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 111294807
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111294917
1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine
CID 111305705
N-[2-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111295056

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide (CID 111294490) is 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide is CCN/C(=N\CCS(C)(=O)=O)N(C)Cc1ccccc1Cl.I.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is BBZGRSUVQXWOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S.HI/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);1H.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide?
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 459.78 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111294490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).