3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine

C16H28N4O3S — CID 111273809

IUPAC3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\CCNS(=O)(=O)CC)N(C)CCOc1ccccc1
InChIInChI=1S/C16H28N4O3S/c1-4-17-16(18-11-12-19-24(21,22)5-2)20(3)13-14-23-15-9-7-6-8-10-15/h6-10,19H,4-5,11-14H2,1-3H3,(H,17,18)
InChIKeyBWWPRQXZHHRXJY-UHFFFAOYSA-N
MW356.49 g/mol
LogP0.90
Rot. Bonds10

About 3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine

3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine (PubChem CID 111273809) has the molecular formula C16H28N4O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is 3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine
PubChem CID111273809
Molecular FormulaC16H28N4O3S
Molecular Weight356.49 g/mol
Exact Mass356.19
IUPAC Name3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\CCNS(=O)(=O)CC)N(C)CCOc1ccccc1
InChIInChI=1S/C16H28N4O3S/c1-4-17-16(18-11-12-19-24(21,22)5-2)20(3)13-14-23-15-9-7-6-8-10-15/h6-10,19H,4-5,11-14H2,1-3H3,(H,17,18)
InChIKeyBWWPRQXZHHRXJY-UHFFFAOYSA-N
XLogP0.90
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 50.90
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'}

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Related Compounds

3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273808
3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]-N,N-dimethylpropanamide
CID 111273993
2-(2-ethoxyethyl)-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274021
N-[2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]ethyl]-4-methoxybenzamide
CID 111273291
methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate
CID 111274251
3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]-N-propylpropanamide
CID 111274029
3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine
CID 111273245
1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine
CID 111159005
2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274082
3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273436
3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]-1-(2-phenoxyethyl)guanidine
CID 111273249
3-ethyl-2-[3-(2-methoxyethoxy)propyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273444

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine?
The IUPAC name of 3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine (CID 111273809) is 3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine?
The canonical SMILES for 3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine is CCN/C(=N\CCNS(=O)(=O)CC)N(C)CCOc1ccccc1.
What is the InChIKey of 3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine?
The InChIKey is BWWPRQXZHHRXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S/c1-4-17-16(18-11-12-19-24(21,22)5-2)20(3)13-14-23-15-9-7-6-8-10-15/h6-10,19H,4-5,11-14H2,1-3H3,(H,17,18).
What are the key properties of 3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine?
3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine has a molecular weight of 356.49 g/mol, XLogP of 0.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111273809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).