N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

C19H30BrIN4O2 — CID 111727276

IUPACN'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(Br)c1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C19H29BrN4O2.HI/c1-3-21-19(22-13-15-4-5-18(25-2)17(20)12-15)24-7-6-16(14-24)23-8-10-26-11-9-23;/h4-5,12,16H,3,6-11,13-14H2,1-2H3,(H,21,22);1H
InChIKeyTVPQCAJPMSNVSI-UHFFFAOYSA-N
MW553.28 g/mol
LogP2.95
Rot. Bonds5

About N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111727276) has the molecular formula C19H30BrIN4O2 and a molecular weight of 553.28 g/mol. Its IUPAC name is N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111727276
Molecular FormulaC19H30BrIN4O2
Molecular Weight553.28 g/mol
Exact Mass552.06
IUPAC NameN'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(Br)c1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C19H29BrN4O2.HI/c1-3-21-19(22-13-15-4-5-18(25-2)17(20)12-15)24-7-6-16(14-24)23-8-10-26-11-9-23;/h4-5,12,16H,3,6-11,13-14H2,1-2H3,(H,21,22);1H
InChIKeyTVPQCAJPMSNVSI-UHFFFAOYSA-N
XLogP2.95
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727277
N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726438
N'-[(4-bromo-3-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726941
N-ethyl-N'-[(3-methoxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726484
N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726547
N-ethyl-N'-[(3-methoxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726485
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728049
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728046
N'-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726492
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728368
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'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725910

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111727276) is N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(Br)c1)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is TVPQCAJPMSNVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4O2.HI/c1-3-21-19(22-13-15-4-5-18(25-2)17(20)12-15)24-7-6-16(14-24)23-8-10-26-11-9-23;/h4-5,12,16H,3,6-11,13-14H2,1-2H3,(H,21,22);1H.
What are the key properties of N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 553.28 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111727276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).