1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide

C17H31IN4O3S — CID 111006676

IUPAC1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)NCCOc1ccccc1.I
InChIInChI=1S/C17H30N4O3S.HI/c1-4-18-17(19-12-9-14-21(5-2)25(3,22)23)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);1H
InChIKeyUVRZTZHNNLMHAY-UHFFFAOYSA-N
MW498.43 g/mol
LogP1.91
Rot. Bonds11

About 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide

1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111006676) has the molecular formula C17H31IN4O3S and a molecular weight of 498.43 g/mol. Its IUPAC name is 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111006676
Molecular FormulaC17H31IN4O3S
Molecular Weight498.43 g/mol
Exact Mass498.12
IUPAC Name1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)NCCOc1ccccc1.I
InChIInChI=1S/C17H30N4O3S.HI/c1-4-18-17(19-12-9-14-21(5-2)25(3,22)23)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);1H
InChIKeyUVRZTZHNNLMHAY-UHFFFAOYSA-N
XLogP1.91
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 51.91
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

2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005638
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005639
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine
CID 111005993
1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 110917855
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192631
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417896
1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 110917856
1-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine
CID 111005999
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine
CID 111417447
1-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111006059
1-(4-ethoxybutyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 111946214
2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005039

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 111006676) is 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide is CCN/C(=N\CCCN(CC)S(C)(=O)=O)NCCOc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is UVRZTZHNNLMHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3S.HI/c1-4-18-17(19-12-9-14-21(5-2)25(3,22)23)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);1H.
What are the key properties of 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 498.43 g/mol, XLogP of 1.91, 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-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111006676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).