1-[1-(4-ethylphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

C17H30IN3O3S — CID 111515662

IUPAC1-[1-(4-ethylphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCCc1ccc(C(C)N/C(=N/C)NCCOCCS(C)(=O)=O)cc1.I
InChIInChI=1S/C17H29N3O3S.HI/c1-5-15-6-8-16(9-7-15)14(2)20-17(18-3)19-10-11-23-12-13-24(4,21)22;/h6-9,14H,5,10-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyVXHJKRPSAYLSGX-UHFFFAOYSA-N
MW483.42 g/mol
LogP2.15
Rot. Bonds9

About 1-[1-(4-ethylphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

1-[1-(4-ethylphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (PubChem CID 111515662) has the molecular formula C17H30IN3O3S and a molecular weight of 483.42 g/mol. Its IUPAC name is 1-[1-(4-ethylphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(4-ethylphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
PubChem CID111515662
Molecular FormulaC17H30IN3O3S
Molecular Weight483.42 g/mol
Exact Mass483.11
IUPAC Name1-[1-(4-ethylphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCCc1ccc(C(C)N/C(=N/C)NCCOCCS(C)(=O)=O)cc1.I
InChIInChI=1S/C17H29N3O3S.HI/c1-5-15-6-8-16(9-7-15)14(2)20-17(18-3)19-10-11-23-12-13-24(4,21)22;/h6-9,14H,5,10-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyVXHJKRPSAYLSGX-UHFFFAOYSA-N
XLogP2.15
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 52.15
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-[1-(3,4-dipropoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111517173
1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515440
1-[1-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515397
1-butan-2-yl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111492005
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 111516260
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111515123
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine
CID 111516261
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515124
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950157
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111520930
1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513161
N-cyclopropyl-4-[[N-[1-(4-ethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111321681

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethylphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(4-ethylphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (CID 111515662) is 1-[1-(4-ethylphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(4-ethylphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(4-ethylphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is CCc1ccc(C(C)N/C(=N/C)NCCOCCS(C)(=O)=O)cc1.I.
What is the InChIKey of 1-[1-(4-ethylphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The InChIKey is VXHJKRPSAYLSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3S.HI/c1-5-15-6-8-16(9-7-15)14(2)20-17(18-3)19-10-11-23-12-13-24(4,21)22;/h6-9,14H,5,10-13H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[1-(4-ethylphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
1-[1-(4-ethylphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide has a molecular weight of 483.42 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethylphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111515662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).