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

C17H30N4O3S — CID 111005993

IUPAC1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\CCCN(C)S(=O)(=O)CC)NCCOc1ccccc1
InChIInChI=1S/C17H30N4O3S/c1-4-18-17(19-12-9-14-21(3)25(22,23)5-2)20-13-15-24-16-10-7-6-8-11-16/h6-8,10-11H,4-5,9,12-15H2,1-3H3,(H2,18,19,20)
InChIKeyASRWSEDXQREGOM-UHFFFAOYSA-N
MW370.52 g/mol
LogP1.29
Rot. Bonds11

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

1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine (PubChem CID 111005993) has the molecular formula C17H30N4O3S and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine
PubChem CID111005993
Molecular FormulaC17H30N4O3S
Molecular Weight370.52 g/mol
Exact Mass370.20
IUPAC Name1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\CCCN(C)S(=O)(=O)CC)NCCOc1ccccc1
InChIInChI=1S/C17H30N4O3S/c1-4-18-17(19-12-9-14-21(3)25(22,23)5-2)20-13-15-24-16-10-7-6-8-11-16/h6-8,10-11H,4-5,9,12-15H2,1-3H3,(H2,18,19,20)
InChIKeyASRWSEDXQREGOM-UHFFFAOYSA-N
XLogP1.29
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 51.29
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

1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417896
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006676
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005639
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005638
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372898
1-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine
CID 111005999
1-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111006059
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941605
1,3-diethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 110915630
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339500
2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005039
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine
CID 111417447

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine (CID 111005993) is 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine is CCN/C(=N\CCCN(C)S(=O)(=O)CC)NCCOc1ccccc1.
What is the InChIKey of 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine?
The InChIKey is ASRWSEDXQREGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3S/c1-4-18-17(19-12-9-14-21(3)25(22,23)5-2)20-13-15-24-16-10-7-6-8-11-16/h6-8,10-11H,4-5,9,12-15H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine?
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine has a molecular weight of 370.52 g/mol, XLogP of 1.29, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111005993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).