1-(2-butoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

C16H33N3O2S — CID 109436867

IUPAC1-(2-butoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCCCOCCN/C(=N\C)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C16H33N3O2S/c1-4-6-11-21-12-10-18-16(17-3)19-14-8-7-9-15(13-14)22(20)5-2/h14-15H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyMXTQEDGJRAXCBC-UHFFFAOYSA-N
MW331.53 g/mol
LogP2.05
Rot. Bonds9

About 1-(2-butoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

1-(2-butoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (PubChem CID 109436867) has the molecular formula C16H33N3O2S and a molecular weight of 331.53 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(2-butoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
PubChem CID109436867
Molecular FormulaC16H33N3O2S
Molecular Weight331.53 g/mol
Exact Mass331.23
IUPAC Name1-(2-butoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCCCOCCN/C(=N\C)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C16H33N3O2S/c1-4-6-11-21-12-10-18-16(17-3)19-14-8-7-9-15(13-14)22(20)5-2/h14-15H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyMXTQEDGJRAXCBC-UHFFFAOYSA-N
XLogP2.05
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.53
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-(2-ethoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440620
1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 109439009
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 109440050
2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 109437629
1-(3-cyclohexyloxypropyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109441172
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 109438276
1-(3-ethylsulfinylcyclohexyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 109436926
1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437753
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109437714
1-[2-(2-butoxyethoxy)ethyl]-3-cyclohexyl-2-methylguanidine
CID 111493156
1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440055
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 109438913

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The IUPAC name of 1-(2-butoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (CID 109436867) is 1-(2-butoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.
What is the SMILES notation for 1-(2-butoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The canonical SMILES for 1-(2-butoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is CCCCOCCN/C(=N\C)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-(2-butoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The InChIKey is MXTQEDGJRAXCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2S/c1-4-6-11-21-12-10-18-16(17-3)19-14-8-7-9-15(13-14)22(20)5-2/h14-15H,4-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(2-butoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
1-(2-butoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine has a molecular weight of 331.53 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is sourced from PubChem (CID 109436867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).