1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide

C17H30IN3O4S — CID 111680005

IUPAC1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCS(=O)(=O)CC.I
InChIInChI=1S/C17H29N3O4S.HI/c1-5-18-17(19-10-11-25(21,22)6-2)20-13-14(3)24-16-9-7-8-15(12-16)23-4;/h7-9,12,14H,5-6,10-11,13H2,1-4H3,(H2,18,19,20);1H
InChIKeyKBDTWOHUHFOBNZ-UHFFFAOYSA-N
MW499.42 g/mol
LogP2.07
Rot. Bonds10

About 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide

1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111680005) has the molecular formula C17H30IN3O4S and a molecular weight of 499.42 g/mol. Its IUPAC name is 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
PubChem CID111680005
Molecular FormulaC17H30IN3O4S
Molecular Weight499.42 g/mol
Exact Mass499.10
IUPAC Name1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCS(=O)(=O)CC.I
InChIInChI=1S/C17H29N3O4S.HI/c1-5-18-17(19-10-11-25(21,22)6-2)20-13-14(3)24-16-9-7-8-15(12-16)23-4;/h7-9,12,14H,5-6,10-11,13H2,1-4H3,(H2,18,19,20);1H
InChIKeyKBDTWOHUHFOBNZ-UHFFFAOYSA-N
XLogP2.07
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679993
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679715
N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111679264
methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate
CID 111679894
1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679407
1-(4-ethoxybutyl)-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679743
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679403
N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111679711
1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-prop-2-ynylguanidine
CID 111679730
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679271
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111502014
1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111250781

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (CID 111680005) is 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCS(=O)(=O)CC.I.
What is the InChIKey of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is KBDTWOHUHFOBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4S.HI/c1-5-18-17(19-10-11-25(21,22)6-2)20-13-14(3)24-16-9-7-8-15(12-16)23-4;/h7-9,12,14H,5-6,10-11,13H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 499.42 g/mol, XLogP of 2.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111680005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).