1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine

C15H25N3O3S — CID 111250781

IUPAC1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCS(=O)(=O)CC
InChIInChI=1S/C15H25N3O3S/c1-4-16-15(17-9-10-22(19,20)5-2)18-12-13-7-6-8-14(11-13)21-3/h6-8,11H,4-5,9-10,12H2,1-3H3,(H2,16,17,18)
InChIKeyYVJHUACLERJZCQ-UHFFFAOYSA-N
MW327.45 g/mol
LogP1.18
Rot. Bonds8

About 1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine

1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine (PubChem CID 111250781) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine
PubChem CID111250781
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCS(=O)(=O)CC
InChIInChI=1S/C15H25N3O3S/c1-4-16-15(17-9-10-22(19,20)5-2)18-12-13-7-6-8-14(11-13)21-3/h6-8,11H,4-5,9-10,12H2,1-3H3,(H2,16,17,18)
InChIKeyYVJHUACLERJZCQ-UHFFFAOYSA-N
XLogP1.18
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(diethylsulfamoyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111764227
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249513
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111250382
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111249191
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 75420924
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111250826
1-ethyl-3-(5-methoxypentyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111251257
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111634870
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111250675
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 111180513

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine (CID 111250781) is 1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(OC)c1)NCCS(=O)(=O)CC.
What is the InChIKey of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine?
The InChIKey is YVJHUACLERJZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-4-16-15(17-9-10-22(19,20)5-2)18-12-13-7-6-8-14(11-13)21-3/h6-8,11H,4-5,9-10,12H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine?
1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine has a molecular weight of 327.45 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111250781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).