1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine

C15H24ClN3O2S — CID 111305705

IUPAC1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine
SMILESCCN/C(=N\CCS(=O)(=O)CC)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C15H24ClN3O2S/c1-4-17-15(18-9-10-22(20,21)5-2)19(3)12-13-7-6-8-14(16)11-13/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,17,18)
InChIKeyVNSWLYZCBUCRNA-UHFFFAOYSA-N
MW345.90 g/mol
LogP2.17
Rot. Bonds7

About 1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine

1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine (PubChem CID 111305705) has the molecular formula C15H24ClN3O2S and a molecular weight of 345.90 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine
PubChem CID111305705
Molecular FormulaC15H24ClN3O2S
Molecular Weight345.90 g/mol
Exact Mass345.13
IUPAC Name1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine
SMILESCCN/C(=N\CCS(=O)(=O)CC)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C15H24ClN3O2S/c1-4-17-15(18-9-10-22(20,21)5-2)19(3)12-13-7-6-8-14(16)11-13/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,17,18)
InChIKeyVNSWLYZCBUCRNA-UHFFFAOYSA-N
XLogP2.17
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 52.17
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-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-sulfamoylethyl)guanidine
CID 111305923
3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285941
N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111305603
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 110950928
1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine
CID 111305247
2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111305994
1-[(3-chlorophenyl)methyl]-3-ethyl-2-(3-methoxypropyl)-1-methylguanidine;hydroiodide
CID 111305968
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-prop-2-enylguanidine
CID 111305215
3-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111305542
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111305787
N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 111305322
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111305899

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine (CID 111305705) is 1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine is CCN/C(=N\CCS(=O)(=O)CC)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine?
The InChIKey is VNSWLYZCBUCRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O2S/c1-4-17-15(18-9-10-22(20,21)5-2)19(3)12-13-7-6-8-14(16)11-13/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,17,18).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine?
1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine has a molecular weight of 345.90 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine is sourced from PubChem (CID 111305705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).