2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine

C20H36N4O3S — CID 111510095

IUPAC2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N(CC)CC)NCCOCCS(C)(=O)=O
InChIInChI=1S/C20H36N4O3S/c1-5-21-20(22-13-14-27-15-16-28(4,25)26)23-17-19(24(6-2)7-3)18-11-9-8-10-12-18/h8-12,19H,5-7,13-17H2,1-4H3,(H2,21,22,23)
InChIKeyMOTWMORIJBKNRD-UHFFFAOYSA-N
MW412.60 g/mol
LogP1.69
Rot. Bonds13

About 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine

2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine (PubChem CID 111510095) has the molecular formula C20H36N4O3S and a molecular weight of 412.60 g/mol. Its IUPAC name is 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
PubChem CID111510095
Molecular FormulaC20H36N4O3S
Molecular Weight412.60 g/mol
Exact Mass412.25
IUPAC Name2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N(CC)CC)NCCOCCS(C)(=O)=O
InChIInChI=1S/C20H36N4O3S/c1-5-21-20(22-13-14-27-15-16-28(4,25)26)23-17-19(24(6-2)7-3)18-11-9-8-10-12-18/h8-12,19H,5-7,13-17H2,1-4H3,(H2,21,22,23)
InChIKeyMOTWMORIJBKNRD-UHFFFAOYSA-N
XLogP1.69
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111011334
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111011066
N-[2-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111011003
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111512679
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-methylsulfonylethyl)guanidine
CID 109408014
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111671354
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644998
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515859
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515957
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513279
2-[2-(dimethylamino)-2-phenylethyl]-1,3-diethylguanidine;hydroiodide
CID 110924919
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111511612

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The IUPAC name of 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine (CID 111510095) is 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine.
What is the SMILES notation for 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The canonical SMILES for 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine is CCN/C(=N\CC(c1ccccc1)N(CC)CC)NCCOCCS(C)(=O)=O.
What is the InChIKey of 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The InChIKey is MOTWMORIJBKNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3S/c1-5-21-20(22-13-14-27-15-16-28(4,25)26)23-17-19(24(6-2)7-3)18-11-9-8-10-12-18/h8-12,19H,5-7,13-17H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine has a molecular weight of 412.60 g/mol, XLogP of 1.69, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine is sourced from PubChem (CID 111510095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).