4-[(3-chlorophenyl)methyl]-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

C21H32ClIN4O — CID 109392529

IUPAC4-[(3-chlorophenyl)methyl]-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)N1CCN(Cc2cccc(Cl)c2)CC1.I
InChIInChI=1S/C21H31ClN4O.HI/c1-2-23-21(24-9-6-18-7-14-27-15-8-18)26-12-10-25(11-13-26)17-19-4-3-5-20(22)16-19;/h3-5,7,16H,2,6,8-15,17H2,1H3,(H,23,24);1H
InChIKeyHOGVGBVBCQSCGK-UHFFFAOYSA-N
MW518.87 g/mol
LogP3.78
Rot. Bonds6

About 4-[(3-chlorophenyl)methyl]-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

4-[(3-chlorophenyl)methyl]-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 109392529) has the molecular formula C21H32ClIN4O and a molecular weight of 518.87 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
PubChem CID109392529
Molecular FormulaC21H32ClIN4O
Molecular Weight518.87 g/mol
Exact Mass518.13
IUPAC Name4-[(3-chlorophenyl)methyl]-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)N1CCN(Cc2cccc(Cl)c2)CC1.I
InChIInChI=1S/C21H31ClN4O.HI/c1-2-23-21(24-9-6-18-7-14-27-15-8-18)26-12-10-25(11-13-26)17-19-4-3-5-20(22)16-19;/h3-5,7,16H,2,6,8-15,17H2,1H3,(H,23,24);1H
InChIKeyHOGVGBVBCQSCGK-UHFFFAOYSA-N
XLogP3.78
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.87
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 109391521
4-benzylidene-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 109414750
4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111357434
4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111516914
methyl 1-[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 109391912
4-benzyl-N-ethyl-N'-(3-morpholin-4-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 110959850
N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 109395607
2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111357447
1-[2-(3-chlorophenoxy)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 109393027
N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide
CID 109392432
N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109480509
3-(diethylamino)-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 109393964

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (CID 109392529) is 4-[(3-chlorophenyl)methyl]-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCC1=CCOCC1)N1CCN(Cc2cccc(Cl)c2)CC1.I.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is HOGVGBVBCQSCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN4O.HI/c1-2-23-21(24-9-6-18-7-14-27-15-8-18)26-12-10-25(11-13-26)17-19-4-3-5-20(22)16-19;/h3-5,7,16H,2,6,8-15,17H2,1H3,(H,23,24);1H.
What are the key properties of 4-[(3-chlorophenyl)methyl]-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
4-[(3-chlorophenyl)methyl]-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 518.87 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109392529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).