N'-[2-(3-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

C19H30BrIN4O2 — CID 111725884

IUPACN'-[2-(3-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOc1cccc(Br)c1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C19H29BrN4O2.HI/c1-2-21-19(22-7-11-26-18-5-3-4-16(20)14-18)24-8-6-17(15-24)23-9-12-25-13-10-23;/h3-5,14,17H,2,6-13,15H2,1H3,(H,21,22);1H
InChIKeyITEQFQGLODMFLJ-UHFFFAOYSA-N
MW553.28 g/mol
LogP2.82
Rot. Bonds6

About N'-[2-(3-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

N'-[2-(3-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111725884) has the molecular formula C19H30BrIN4O2 and a molecular weight of 553.28 g/mol. Its IUPAC name is N'-[2-(3-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(3-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111725884
Molecular FormulaC19H30BrIN4O2
Molecular Weight553.28 g/mol
Exact Mass552.06
IUPAC NameN'-[2-(3-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOc1cccc(Br)c1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C19H29BrN4O2.HI/c1-2-21-19(22-7-11-26-18-5-3-4-16(20)14-18)24-8-6-17(15-24)23-9-12-25-13-10-23;/h3-5,14,17H,2,6-13,15H2,1H3,(H,21,22);1H
InChIKeyITEQFQGLODMFLJ-UHFFFAOYSA-N
XLogP2.82
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[2-(4-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726931
N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111725927
N'-[2-(3-bromophenoxy)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
CID 111958879
N-ethyl-N'-[(3-methoxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726484
N-ethyl-N'-[(3-methoxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726485
N'-(2-butoxyethyl)-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728652
N-ethyl-3-morpholin-4-yl-N'-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111728054
N'-methyl-3-morpholin-4-yl-N-(2-phenoxyethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111727060
N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728751
N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726852
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727276
N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727280

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(3-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111725884) is N'-[2-(3-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(3-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(3-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCOc1cccc(Br)c1)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of N'-[2-(3-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ITEQFQGLODMFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4O2.HI/c1-2-21-19(22-7-11-26-18-5-3-4-16(20)14-18)24-8-6-17(15-24)23-9-12-25-13-10-23;/h3-5,14,17H,2,6-13,15H2,1H3,(H,21,22);1H.
What are the key properties of N'-[2-(3-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
N'-[2-(3-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 553.28 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111725884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).