4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide

C19H32ClIN4O3S — CID 111516914

IUPAC4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOCCS(C)(=O)=O)N1CCN(Cc2cccc(Cl)c2)CC1.I
InChIInChI=1S/C19H31ClN4O3S.HI/c1-3-21-19(22-7-12-27-13-14-28(2,25)26)24-10-8-23(9-11-24)16-17-5-4-6-18(20)15-17;/h4-6,15H,3,7-14,16H2,1-2H3,(H,21,22);1H
InChIKeyNOHLIGGXBLTOLS-UHFFFAOYSA-N
MW558.91 g/mol
LogP2.10
Rot. Bonds9

About 4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide

4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111516914) has the molecular formula C19H32ClIN4O3S and a molecular weight of 558.91 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111516914
Molecular FormulaC19H32ClIN4O3S
Molecular Weight558.91 g/mol
Exact Mass558.09
IUPAC Name4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOCCS(C)(=O)=O)N1CCN(Cc2cccc(Cl)c2)CC1.I
InChIInChI=1S/C19H31ClN4O3S.HI/c1-3-21-19(22-7-12-27-13-14-28(2,25)26)24-10-8-23(9-11-24)16-17-5-4-6-18(20)15-17;/h4-6,15H,3,7-14,16H2,1-2H3,(H,21,22);1H
InChIKeyNOHLIGGXBLTOLS-UHFFFAOYSA-N
XLogP2.10
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.91
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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4-benzyl-N-ethyl-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide;hydroiodide
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4-(3-chlorophenyl)-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
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N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
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N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
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4-[(3-chlorophenyl)methyl]-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
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N'-[3-(benzenesulfonyl)propyl]-4-benzyl-N-ethylpiperazine-1-carboximidamide;hydroiodide
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4-benzyl-N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide
CID 110960554
2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111357464
4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide (CID 111516914) is 4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCOCCS(C)(=O)=O)N1CCN(Cc2cccc(Cl)c2)CC1.I.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is NOHLIGGXBLTOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN4O3S.HI/c1-3-21-19(22-7-12-27-13-14-28(2,25)26)24-10-8-23(9-11-24)16-17-5-4-6-18(20)15-17;/h4-6,15H,3,7-14,16H2,1-2H3,(H,21,22);1H.
What are the key properties of 4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide?
4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 558.91 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111516914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).