1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-octan-2-ylguanidine

C16H35N3O3S — CID 111512580

IUPAC1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N/CCOCCS(C)(=O)=O)NCC
InChIInChI=1S/C16H35N3O3S/c1-5-7-8-9-10-15(3)19-16(17-6-2)18-11-12-22-13-14-23(4,20)21/h15H,5-14H2,1-4H3,(H2,17,18,19)
InChIKeyKZLBVCVWBNAGRA-UHFFFAOYSA-N
MW349.54 g/mol
LogP1.96
Rot. Bonds13

About 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-octan-2-ylguanidine

1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-octan-2-ylguanidine (PubChem CID 111512580) has the molecular formula C16H35N3O3S and a molecular weight of 349.54 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-octan-2-ylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-octan-2-ylguanidine
PubChem CID111512580
Molecular FormulaC16H35N3O3S
Molecular Weight349.54 g/mol
Exact Mass349.24
IUPAC Name1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N/CCOCCS(C)(=O)=O)NCC
InChIInChI=1S/C16H35N3O3S/c1-5-7-8-9-10-15(3)19-16(17-6-2)18-11-12-22-13-14-23(4,20)21/h15H,5-14H2,1-4H3,(H2,17,18,19)
InChIKeyKZLBVCVWBNAGRA-UHFFFAOYSA-N
XLogP1.96
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 51.96
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'}

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Related Compounds

1-ethyl-3-heptan-2-yl-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111195085
1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide
CID 111518762
2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-heptan-2-ylguanidine
CID 111762505
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-octan-2-ylguanidine
CID 111212645
1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111195091
methyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide
CID 111195815
1-ethyl-3-heptan-2-yl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
CID 111835884
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-prop-2-ynylguanidine
CID 136926884
1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111195219
2-(2-butoxyethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111238012
1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515785
1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide
CID 111793776

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-octan-2-ylguanidine?
The IUPAC name of 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-octan-2-ylguanidine (CID 111512580) is 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-octan-2-ylguanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-octan-2-ylguanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-octan-2-ylguanidine is CCCCCCC(C)N/C(=N/CCOCCS(C)(=O)=O)NCC.
What is the InChIKey of 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-octan-2-ylguanidine?
The InChIKey is KZLBVCVWBNAGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N3O3S/c1-5-7-8-9-10-15(3)19-16(17-6-2)18-11-12-22-13-14-23(4,20)21/h15H,5-14H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-octan-2-ylguanidine?
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-octan-2-ylguanidine has a molecular weight of 349.54 g/mol, XLogP of 1.96, 13 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-octan-2-ylguanidine is sourced from PubChem (CID 111512580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).