1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-methylphenyl)propyl]guanidine

C19H34N4O2S — CID 111659158

IUPAC1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-methylphenyl)propyl]guanidine
SMILESCCN/C(=N\CC(C)c1cccc(C)c1)NCCCN(C)S(=O)(=O)CC
InChIInChI=1S/C19H34N4O2S/c1-6-20-19(21-12-9-13-23(5)26(24,25)7-2)22-15-17(4)18-11-8-10-16(3)14-18/h8,10-11,14,17H,6-7,9,12-13,15H2,1-5H3,(H2,20,21,22)
InChIKeyXYOIFBZCSJEWDP-UHFFFAOYSA-N
MW382.57 g/mol
LogP2.33
Rot. Bonds10

About 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-methylphenyl)propyl]guanidine

1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-methylphenyl)propyl]guanidine (PubChem CID 111659158) has the molecular formula C19H34N4O2S and a molecular weight of 382.57 g/mol. Its IUPAC name is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-methylphenyl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-methylphenyl)propyl]guanidine
PubChem CID111659158
Molecular FormulaC19H34N4O2S
Molecular Weight382.57 g/mol
Exact Mass382.24
IUPAC Name1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-methylphenyl)propyl]guanidine
SMILESCCN/C(=N\CC(C)c1cccc(C)c1)NCCCN(C)S(=O)(=O)CC
InChIInChI=1S/C19H34N4O2S/c1-6-20-19(21-12-9-13-23(5)26(24,25)7-2)22-15-17(4)18-11-8-10-16(3)14-18/h8,10-11,14,17H,6-7,9,12-13,15H2,1-5H3,(H2,20,21,22)
InChIKeyXYOIFBZCSJEWDP-UHFFFAOYSA-N
XLogP2.33
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342626
1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
CID 111659815
methyl 5-[[N-ethyl-N'-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]pentanoate
CID 111659967
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111011066
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109409434
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111659963
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111622667
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111659462
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-fluorophenoxy)butyl]guanidine
CID 109475585
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659834
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
CID 111660095
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659463

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-methylphenyl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-methylphenyl)propyl]guanidine (CID 111659158) is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-methylphenyl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-methylphenyl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-methylphenyl)propyl]guanidine is CCN/C(=N\CC(C)c1cccc(C)c1)NCCCN(C)S(=O)(=O)CC.
What is the InChIKey of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-methylphenyl)propyl]guanidine?
The InChIKey is XYOIFBZCSJEWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2S/c1-6-20-19(21-12-9-13-23(5)26(24,25)7-2)22-15-17(4)18-11-8-10-16(3)14-18/h8,10-11,14,17H,6-7,9,12-13,15H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-methylphenyl)propyl]guanidine?
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-methylphenyl)propyl]guanidine has a molecular weight of 382.57 g/mol, XLogP of 2.33, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-methylphenyl)propyl]guanidine is sourced from PubChem (CID 111659158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).