N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

C19H28BrIN4O3 — CID 111727352

IUPACN'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)c2c(c1)OCO2)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C19H27BrN4O3.HI/c1-2-21-19(24-4-3-15(12-24)23-5-7-25-8-6-23)22-11-14-9-16(20)18-17(10-14)26-13-27-18;/h9-10,15H,2-8,11-13H2,1H3,(H,21,22);1H
InChIKeyOIKSRCIUCZOHTA-UHFFFAOYSA-N
MW567.27 g/mol
LogP2.67
Rot. Bonds4

About N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111727352) has the molecular formula C19H28BrIN4O3 and a molecular weight of 567.27 g/mol. Its IUPAC name is N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111727352
Molecular FormulaC19H28BrIN4O3
Molecular Weight567.27 g/mol
Exact Mass566.04
IUPAC NameN'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)c2c(c1)OCO2)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C19H27BrN4O3.HI/c1-2-21-19(24-4-3-15(12-24)23-5-7-25-8-6-23)22-11-14-9-16(20)18-17(10-14)26-13-27-18;/h9-10,15H,2-8,11-13H2,1H3,(H,21,22);1H
InChIKeyOIKSRCIUCZOHTA-UHFFFAOYSA-N
XLogP2.67
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.27
LogP ≤ 52.67
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'-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726492
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727276
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727277
N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110955308
N'-[(4-bromo-3-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726941
N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119142782
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728046
N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726807
N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727280
N-ethyl-3-morpholin-4-yl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111727370
N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726547
N-ethyl-3-morpholin-4-yl-N'-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111728358

Frequently Asked Questions

What is the IUPAC name of N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111727352) is N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cc(Br)c2c(c1)OCO2)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is OIKSRCIUCZOHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN4O3.HI/c1-2-21-19(24-4-3-15(12-24)23-5-7-25-8-6-23)22-11-14-9-16(20)18-17(10-14)26-13-27-18;/h9-10,15H,2-8,11-13H2,1H3,(H,21,22);1H.
What are the key properties of N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 567.27 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111727352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).