N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

C20H30FIN4O3 — CID 119142782

IUPACN-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)cc2c1OCOC2)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C20H29FN4O3.HI/c1-2-22-20(25-4-3-18(12-25)24-5-7-26-8-6-24)23-11-15-9-17(21)10-16-13-27-14-28-19(15)16;/h9-10,18H,2-8,11-14H2,1H3,(H,22,23);1H
InChIKeyDHCHJSNICFEFLR-UHFFFAOYSA-N
MW520.39 g/mol
LogP2.18
Rot. Bonds4

About N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119142782) has the molecular formula C20H30FIN4O3 and a molecular weight of 520.39 g/mol. Its IUPAC name is N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119142782
Molecular FormulaC20H30FIN4O3
Molecular Weight520.39 g/mol
Exact Mass520.13
IUPAC NameN-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)cc2c1OCOC2)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C20H29FN4O3.HI/c1-2-22-20(25-4-3-18(12-25)24-5-7-26-8-6-24)23-11-15-9-17(21)10-16-13-27-14-28-19(15)16;/h9-10,18H,2-8,11-14H2,1H3,(H,22,23);1H
InChIKeyDHCHJSNICFEFLR-UHFFFAOYSA-N
XLogP2.18
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728356
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728512
N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 119130063
N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726807
N-ethyl-3-morpholin-4-yl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111726854
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728046
N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727352
N-ethyl-3-morpholin-4-yl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111727609
N'-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726492
1-(1-cyclopropylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide
CID 119150322
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956609
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111993301

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 119142782) is N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cc(F)cc2c1OCOC2)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is DHCHJSNICFEFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O3.HI/c1-2-22-20(25-4-3-18(12-25)24-5-7-26-8-6-24)23-11-15-9-17(21)10-16-13-27-14-28-19(15)16;/h9-10,18H,2-8,11-14H2,1H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 520.39 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119142782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).