1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide

C20H30IN3O3S — CID 111516266

IUPAC1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCOCCS(C)(=O)=O)NC(C)c1cccc2ccccc12.I
InChIInChI=1S/C20H29N3O3S.HI/c1-4-21-20(22-12-13-26-14-15-27(3,24)25)23-16(2)18-11-7-9-17-8-5-6-10-19(17)18;/h5-11,16H,4,12-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyHMKKQJRARQDJEE-UHFFFAOYSA-N
MW519.45 g/mol
LogP3.14
Rot. Bonds9

About 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide

1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide (PubChem CID 111516266) has the molecular formula C20H30IN3O3S and a molecular weight of 519.45 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide
PubChem CID111516266
Molecular FormulaC20H30IN3O3S
Molecular Weight519.45 g/mol
Exact Mass519.11
IUPAC Name1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCOCCS(C)(=O)=O)NC(C)c1cccc2ccccc12.I
InChIInChI=1S/C20H29N3O3S.HI/c1-4-21-20(22-12-13-26-14-15-27(3,24)25)23-16(2)18-11-7-9-17-8-5-6-10-19(17)18;/h5-11,16H,4,12-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyHMKKQJRARQDJEE-UHFFFAOYSA-N
XLogP3.14
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.45
LogP ≤ 53.14
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-3-[1-(2-methylphenyl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515785
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 111516260
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine
CID 111516261
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111514737
N-[2-[[ethylamino-(1-naphthalen-1-ylethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 111330303
2-[[ethylamino-(1-naphthalen-1-ylethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501072
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-octan-2-ylguanidine
CID 111512580
1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111516249
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 109392381
2-(2-butoxyethyl)-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950161
1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111322221
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111512013

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide (CID 111516266) is 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCOCCS(C)(=O)=O)NC(C)c1cccc2ccccc12.I.
What is the InChIKey of 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide?
The InChIKey is HMKKQJRARQDJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S.HI/c1-4-21-20(22-12-13-26-14-15-27(3,24)25)23-16(2)18-11-7-9-17-8-5-6-10-19(17)18;/h5-11,16H,4,12-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide has a molecular weight of 519.45 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111516266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).