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

C19H36IN3O — CID 109395607

IUPACN'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)N1CCC(C(CC)CC)C1.I
InChIInChI=1S/C19H35N3O.HI/c1-4-17(5-2)18-8-12-22(15-18)19(20-6-3)21-11-7-16-9-13-23-14-10-16;/h9,17-18H,4-8,10-15H2,1-3H3,(H,20,21);1H
InChIKeyPKSMGHSTSBAEMK-UHFFFAOYSA-N
MW449.42 g/mol
LogP4.06
Rot. Bonds7

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

N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 109395607) has the molecular formula C19H36IN3O and a molecular weight of 449.42 g/mol. Its IUPAC name is N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID109395607
Molecular FormulaC19H36IN3O
Molecular Weight449.42 g/mol
Exact Mass449.19
IUPAC NameN'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)N1CCC(C(CC)CC)C1.I
InChIInChI=1S/C19H35N3O.HI/c1-4-17(5-2)18-8-12-22(15-18)19(20-6-3)21-11-7-16-9-13-23-14-10-16;/h9,17-18H,4-8,10-15H2,1-3H3,(H,20,21);1H
InChIKeyPKSMGHSTSBAEMK-UHFFFAOYSA-N
XLogP4.06
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-(diethylamino)-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 109393964
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-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 109395668
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-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
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109394977
4-[(3-chlorophenyl)methyl]-N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 109392529
N-ethyl-N'-(2-ethylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743785
N-ethyl-3-pentan-3-yl-N'-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743816

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 109395607) is N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCC1=CCOCC1)N1CCC(C(CC)CC)C1.I.
What is the InChIKey of N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is PKSMGHSTSBAEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O.HI/c1-4-17(5-2)18-8-12-22(15-18)19(20-6-3)21-11-7-16-9-13-23-14-10-16;/h9,17-18H,4-8,10-15H2,1-3H3,(H,20,21);1H.
What are the key properties of N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 449.42 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 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-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109395607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).