N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

C12H26IN3O3S — CID 111493049

IUPACN-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOCCS(C)(=O)=O)N1CCCC1.I
InChIInChI=1S/C12H25N3O3S.HI/c1-3-13-12(15-7-4-5-8-15)14-6-9-18-10-11-19(2,16)17;/h3-11H2,1-2H3,(H,13,14);1H
InChIKeySKBDGWOCVNGUBN-UHFFFAOYSA-N
MW419.33 g/mol
LogP0.73
Rot. Bonds7

About N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111493049) has the molecular formula C12H26IN3O3S and a molecular weight of 419.33 g/mol. Its IUPAC name is N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111493049
Molecular FormulaC12H26IN3O3S
Molecular Weight419.33 g/mol
Exact Mass419.07
IUPAC NameN-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOCCS(C)(=O)=O)N1CCCC1.I
InChIInChI=1S/C12H25N3O3S.HI/c1-3-13-12(15-7-4-5-8-15)14-6-9-18-10-11-19(2,16)17;/h3-11H2,1-2H3,(H,13,14);1H
InChIKeySKBDGWOCVNGUBN-UHFFFAOYSA-N
XLogP0.73
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 50.73
H-Bond Donors ≤ 51
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

N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111512394
N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426117
4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111516914
ethyl 4-[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162745
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-prop-2-ynylguanidine
CID 136926884
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide
CID 110956756
ethyl 4-[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111162746
N-ethyl-N'-(2-methylsulfonylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441922
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111515576
N'-[2-(benzenesulfonyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110956071
N-ethyl-N'-[2-[methyl(propan-2-yl)amino]ethyl]pyrrolidine-1-carboximidamide
CID 110956270
ethyl 4-[N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163977

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111493049) is N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCOCCS(C)(=O)=O)N1CCCC1.I.
What is the InChIKey of N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is SKBDGWOCVNGUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3S.HI/c1-3-13-12(15-7-4-5-8-15)14-6-9-18-10-11-19(2,16)17;/h3-11H2,1-2H3,(H,13,14);1H.
What are the key properties of N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 419.33 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111493049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).