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

C18H33IN4O3S — CID 111417896

IUPAC1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOc1ccccc1)NCCCN(C)S(=O)(=O)CC.I
InChIInChI=1S/C18H32N4O3S.HI/c1-4-19-18(20-13-9-15-22(3)26(23,24)5-2)21-14-10-16-25-17-11-7-6-8-12-17;/h6-8,11-12H,4-5,9-10,13-16H2,1-3H3,(H2,19,20,21);1H
InChIKeySTDUHEDBLRNTOE-UHFFFAOYSA-N
MW512.46 g/mol
LogP2.30
Rot. Bonds12

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

1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-phenoxypropyl)guanidine;hydroiodide (PubChem CID 111417896) has the molecular formula C18H33IN4O3S and a molecular weight of 512.46 g/mol. Its IUPAC name is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-phenoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
PubChem CID111417896
Molecular FormulaC18H33IN4O3S
Molecular Weight512.46 g/mol
Exact Mass512.13
IUPAC Name1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOc1ccccc1)NCCCN(C)S(=O)(=O)CC.I
InChIInChI=1S/C18H32N4O3S.HI/c1-4-19-18(20-13-9-15-22(3)26(23,24)5-2)21-14-10-16-25-17-11-7-6-8-12-17;/h6-8,11-12H,4-5,9-10,13-16H2,1-3H3,(H2,19,20,21);1H
InChIKeySTDUHEDBLRNTOE-UHFFFAOYSA-N
XLogP2.30
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 52.30
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-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine
CID 111005993
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975626
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372898
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine
CID 111417447
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006676
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342626
1-ethyl-2-(3-phenoxypropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778957
1,3-diethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 110915630
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941605
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111011066
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109409434
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005638

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-phenoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-phenoxypropyl)guanidine;hydroiodide (CID 111417896) is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-phenoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-phenoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-phenoxypropyl)guanidine;hydroiodide is CCN/C(=N\CCCOc1ccccc1)NCCCN(C)S(=O)(=O)CC.I.
What is the InChIKey of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-phenoxypropyl)guanidine;hydroiodide?
The InChIKey is STDUHEDBLRNTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O3S.HI/c1-4-19-18(20-13-9-15-22(3)26(23,24)5-2)21-14-10-16-25-17-11-7-6-8-12-17;/h6-8,11-12H,4-5,9-10,13-16H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-phenoxypropyl)guanidine;hydroiodide?
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-phenoxypropyl)guanidine;hydroiodide has a molecular weight of 512.46 g/mol, XLogP of 2.30, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-phenoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111417896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).