1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-prop-2-ynylguanidine

C11H21N3O3S — CID 136926884

IUPAC1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CCOCCS(C)(=O)=O)NCC
InChIInChI=1S/C11H21N3O3S/c1-4-6-13-11(12-5-2)14-7-8-17-9-10-18(3,15)16/h1H,5-10H2,2-3H3,(H2,12,13,14)
InChIKeyDMIRJBONJPUHLO-UHFFFAOYSA-N
MW275.37 g/mol
LogP-0.76
Rot. Bonds8

About 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-prop-2-ynylguanidine

1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-prop-2-ynylguanidine (PubChem CID 136926884) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-prop-2-ynylguanidine
PubChem CID136926884
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CCOCCS(C)(=O)=O)NCC
InChIInChI=1S/C11H21N3O3S/c1-4-6-13-11(12-5-2)14-7-8-17-9-10-18(3,15)16/h1H,5-10H2,2-3H3,(H2,12,13,14)
InChIKeyDMIRJBONJPUHLO-UHFFFAOYSA-N
XLogP-0.76
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 5-0.76
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide
CID 111518762
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-octan-2-ylguanidine
CID 111512580
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-prop-2-ynylguanidine
CID 136922175
N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111493049
1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136926826
methyl 5-[[ethylamino-(prop-2-ynylamino)methylidene]amino]pentanoate
CID 136922065
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111512013
1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515785
2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136923815
1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239802
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921983
methyl 6-[[ethylamino-(prop-2-ynylamino)methylidene]amino]hexanoate;hydroiodide
CID 136921872

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-prop-2-ynylguanidine?
The IUPAC name of 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-prop-2-ynylguanidine (CID 136926884) is 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-prop-2-ynylguanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-prop-2-ynylguanidine is C#CCN/C(=N/CCOCCS(C)(=O)=O)NCC.
What is the InChIKey of 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-prop-2-ynylguanidine?
The InChIKey is DMIRJBONJPUHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3S/c1-4-6-13-11(12-5-2)14-7-8-17-9-10-18(3,15)16/h1H,5-10H2,2-3H3,(H2,12,13,14).
What are the key properties of 1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-prop-2-ynylguanidine?
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-prop-2-ynylguanidine has a molecular weight of 275.37 g/mol, XLogP of -0.76, 8 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-prop-2-ynylguanidine is sourced from PubChem (CID 136926884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).