N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide

C20H36N4O — CID 109395668

IUPACN'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCC1=CCOCC1)N1CCC(CN2CCCCC2)C1
InChIInChI=1S/C20H36N4O/c1-2-21-20(22-10-6-18-8-14-25-15-9-18)24-13-7-19(17-24)16-23-11-4-3-5-12-23/h8,19H,2-7,9-17H2,1H3,(H,21,22)
InChIKeyZANSASLOKIAUHI-UHFFFAOYSA-N
MW348.54 g/mol
LogP2.50
Rot. Bonds6

About N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide

N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 109395668) has the molecular formula C20H36N4O and a molecular weight of 348.54 g/mol. Its IUPAC name is N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
PubChem CID109395668
Molecular FormulaC20H36N4O
Molecular Weight348.54 g/mol
Exact Mass348.29
IUPAC NameN'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCC1=CCOCC1)N1CCC(CN2CCCCC2)C1
InChIInChI=1S/C20H36N4O/c1-2-21-20(22-10-6-18-8-14-25-15-9-18)24-13-7-19(17-24)16-23-11-4-3-5-12-23/h8,19H,2-7,9-17H2,1H3,(H,21,22)
InChIKeyZANSASLOKIAUHI-UHFFFAOYSA-N
XLogP2.50
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 52.50
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide
CID 109395042
N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 109395607
3-(diethylamino)-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 109393964
methyl 1-[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 109391912
4-benzyl-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 109391521
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'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 109395655
N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109480509
4-benzylidene-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 109414750
N-ethyl-N'-[(1-methylcyclopropyl)methyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 119162570
4-[(3-chlorophenyl)methyl]-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 109392529
N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 111995949

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide (CID 109395668) is N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CCC1=CCOCC1)N1CCC(CN2CCCCC2)C1.
What is the InChIKey of N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is ZANSASLOKIAUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O/c1-2-21-20(22-10-6-18-8-14-25-15-9-18)24-13-7-19(17-24)16-23-11-4-3-5-12-23/h8,19H,2-7,9-17H2,1H3,(H,21,22).
What are the key properties of N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide?
N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 348.54 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 109395668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).