1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-methylphenoxy)propyl]guanidine

C21H29N3O3S — CID 111686154

IUPAC1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-methylphenoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1cccc(C)c1)NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H29N3O3S/c1-4-22-21(23-13-14-28(25,26)20-11-6-5-7-12-20)24-16-18(3)27-19-10-8-9-17(2)15-19/h5-12,15,18H,4,13-14,16H2,1-3H3,(H2,22,23,24)
InChIKeyMCHNMIQCTFPJOI-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.79
Rot. Bonds9

About 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-methylphenoxy)propyl]guanidine

1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-methylphenoxy)propyl]guanidine (PubChem CID 111686154) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-methylphenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-methylphenoxy)propyl]guanidine
PubChem CID111686154
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-methylphenoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1cccc(C)c1)NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H29N3O3S/c1-4-22-21(23-13-14-28(25,26)20-11-6-5-7-12-20)24-16-18(3)27-19-10-8-9-17(2)15-19/h5-12,15,18H,4,13-14,16H2,1-3H3,(H2,22,23,24)
InChIKeyMCHNMIQCTFPJOI-UHFFFAOYSA-N
XLogP2.79
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.79
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-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111680005
3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111685389
N-[2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111685805
N-cyclopentyl-3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111685953
1-ethyl-2-[2-(3-methylphenoxy)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111502049
1-[2-(benzenesulfonyl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 109495054
N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111679264
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715760
1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-[2-(3-methylphenoxy)propyl]guanidine
CID 111685254
1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111686291
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111683330
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342448

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-methylphenoxy)propyl]guanidine?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-methylphenoxy)propyl]guanidine (CID 111686154) is 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-methylphenoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-methylphenoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-methylphenoxy)propyl]guanidine is CCN/C(=N\CC(C)Oc1cccc(C)c1)NCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-methylphenoxy)propyl]guanidine?
The InChIKey is MCHNMIQCTFPJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-4-22-21(23-13-14-28(25,26)20-11-6-5-7-12-20)24-16-18(3)27-19-10-8-9-17(2)15-19/h5-12,15,18H,4,13-14,16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-methylphenoxy)propyl]guanidine?
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-methylphenoxy)propyl]guanidine has a molecular weight of 403.55 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-methylphenoxy)propyl]guanidine is sourced from PubChem (CID 111686154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).