2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide

C21H40IN5O2S — CID 111011066

IUPAC2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)N(CC)CC)NCCCN(C)S(=O)(=O)CC.I
InChIInChI=1S/C21H39N5O2S.HI/c1-6-22-21(23-16-13-17-25(5)29(27,28)9-4)24-18-20(26(7-2)8-3)19-14-11-10-12-15-19;/h10-12,14-15,20H,6-9,13,16-18H2,1-5H3,(H2,22,23,24);1H
InChIKeyCNOLKJBJMYHKPL-UHFFFAOYSA-N
MW553.56 g/mol
LogP2.91
Rot. Bonds13

About 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide

2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide (PubChem CID 111011066) has the molecular formula C21H40IN5O2S and a molecular weight of 553.56 g/mol. Its IUPAC name is 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
PubChem CID111011066
Molecular FormulaC21H40IN5O2S
Molecular Weight553.56 g/mol
Exact Mass553.19
IUPAC Name2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)N(CC)CC)NCCCN(C)S(=O)(=O)CC.I
InChIInChI=1S/C21H39N5O2S.HI/c1-6-22-21(23-16-13-17-25(5)29(27,28)9-4)24-18-20(26(7-2)8-3)19-14-11-10-12-15-19;/h10-12,14-15,20H,6-9,13,16-18H2,1-5H3,(H2,22,23,24);1H
InChIKeyCNOLKJBJMYHKPL-UHFFFAOYSA-N
XLogP2.91
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.56
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', '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-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109409434
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111011334
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-methylphenyl)propyl]guanidine
CID 111659158
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417896
2-[2-(dimethylamino)-2-phenylethyl]-1,3-diethylguanidine;hydroiodide
CID 110924919
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111510095
N-[2-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111011003
N-cyclopropyl-4-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111011060
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372898
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111760022
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627948

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide (CID 111011066) is 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1)N(CC)CC)NCCCN(C)S(=O)(=O)CC.I.
What is the InChIKey of 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide?
The InChIKey is CNOLKJBJMYHKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O2S.HI/c1-6-22-21(23-16-13-17-25(5)29(27,28)9-4)24-18-20(26(7-2)8-3)19-14-11-10-12-15-19;/h10-12,14-15,20H,6-9,13,16-18H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide?
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 553.56 g/mol, XLogP of 2.91, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111011066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).