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

C14H30IN3O3S — CID 109470445

IUPAC1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCCC1(CN/C(=N/C)NCCOCCS(C)(=O)=O)CCC1.I
InChIInChI=1S/C14H29N3O3S.HI/c1-4-14(6-5-7-14)12-17-13(15-2)16-8-9-20-10-11-21(3,18)19;/h4-12H2,1-3H3,(H2,15,16,17);1H
InChIKeyWSABVLMTWGPPMT-UHFFFAOYSA-N
MW447.38 g/mol
LogP1.41
Rot. Bonds9

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

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (PubChem CID 109470445) has the molecular formula C14H30IN3O3S and a molecular weight of 447.38 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
PubChem CID109470445
Molecular FormulaC14H30IN3O3S
Molecular Weight447.38 g/mol
Exact Mass447.11
IUPAC Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCCC1(CN/C(=N/C)NCCOCCS(C)(=O)=O)CCC1.I
InChIInChI=1S/C14H29N3O3S.HI/c1-4-14(6-5-7-14)12-17-13(15-2)16-8-9-20-10-11-21(3,18)19;/h4-12H2,1-3H3,(H2,15,16,17);1H
InChIKeyWSABVLMTWGPPMT-UHFFFAOYSA-N
XLogP1.41
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 51.41
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-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111671418
1-(3-ethoxypropyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109469390
methyl 3-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 109468990
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111671461
1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513161
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-pentylguanidine
CID 111510456
methyl 5-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109470016
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 109470912
1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109470050
1-cyclohexyl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111493143
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 109469009
1-butan-2-yl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111492005

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (CID 109470445) is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is CCC1(CN/C(=N/C)NCCOCCS(C)(=O)=O)CCC1.I.
What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The InChIKey is WSABVLMTWGPPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O3S.HI/c1-4-14(6-5-7-14)12-17-13(15-2)16-8-9-20-10-11-21(3,18)19;/h4-12H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide has a molecular weight of 447.38 g/mol, XLogP of 1.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109470445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).