2-[2-(benzenesulfinyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine

C21H29N3O2S — CID 111786755

IUPAC2-[2-(benzenesulfinyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCS(=O)c1ccccc1)NCCc1cc(C)ccc1OC
InChIInChI=1S/C21H29N3O2S/c1-4-22-21(24-14-15-27(25)19-8-6-5-7-9-19)23-13-12-18-16-17(2)10-11-20(18)26-3/h5-11,16H,4,12-15H2,1-3H3,(H2,22,23,24)
InChIKeyCIAGVXIEMPVXBA-UHFFFAOYSA-N
MW387.55 g/mol
LogP2.91
Rot. Bonds9

About 2-[2-(benzenesulfinyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine

2-[2-(benzenesulfinyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine (PubChem CID 111786755) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-[2-(benzenesulfinyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(benzenesulfinyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
PubChem CID111786755
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name2-[2-(benzenesulfinyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCS(=O)c1ccccc1)NCCc1cc(C)ccc1OC
InChIInChI=1S/C21H29N3O2S/c1-4-22-21(24-14-15-27(25)19-8-6-5-7-9-19)23-13-12-18-16-17(2)10-11-20(18)26-3/h5-11,16H,4,12-15H2,1-3H3,(H2,22,23,24)
InChIKeyCIAGVXIEMPVXBA-UHFFFAOYSA-N
XLogP2.91
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
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

2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111388961
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111389221
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111782576
3-[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide
CID 71875751
2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111767974
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111179751
2-[2-(benzenesulfinyl)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111783764
2-[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N-propylacetamide
CID 111389462
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111388980
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111388546
N-ethyl-4-[[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111389672
1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111767938

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfinyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine?
The IUPAC name of 2-[2-(benzenesulfinyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine (CID 111786755) is 2-[2-(benzenesulfinyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(benzenesulfinyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine?
The canonical SMILES for 2-[2-(benzenesulfinyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine is CCN/C(=N\CCS(=O)c1ccccc1)NCCc1cc(C)ccc1OC.
What is the InChIKey of 2-[2-(benzenesulfinyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine?
The InChIKey is CIAGVXIEMPVXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-4-22-21(24-14-15-27(25)19-8-6-5-7-9-19)23-13-12-18-16-17(2)10-11-20(18)26-3/h5-11,16H,4,12-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[2-(benzenesulfinyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine?
2-[2-(benzenesulfinyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine has a molecular weight of 387.55 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfinyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine is sourced from PubChem (CID 111786755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).