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

C19H29BrN4O2 — CID 111726931

IUPACN'-[2-(4-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCOc1ccc(Br)cc1)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C19H29BrN4O2/c1-2-21-19(22-8-12-26-18-5-3-16(20)4-6-18)24-9-7-17(15-24)23-10-13-25-14-11-23/h3-6,17H,2,7-15H2,1H3,(H,21,22)
InChIKeyHBBJSBRKINNQEK-UHFFFAOYSA-N
MW425.37 g/mol
LogP2.20
Rot. Bonds6

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

N'-[2-(4-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (PubChem CID 111726931) has the molecular formula C19H29BrN4O2 and a molecular weight of 425.37 g/mol. Its IUPAC name is N'-[2-(4-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(4-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
PubChem CID111726931
Molecular FormulaC19H29BrN4O2
Molecular Weight425.37 g/mol
Exact Mass424.15
IUPAC NameN'-[2-(4-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCOc1ccc(Br)cc1)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C19H29BrN4O2/c1-2-21-19(22-8-12-26-18-5-3-16(20)4-6-18)24-9-7-17(15-24)23-10-13-25-14-11-23/h3-6,17H,2,7-15H2,1H3,(H,21,22)
InChIKeyHBBJSBRKINNQEK-UHFFFAOYSA-N
XLogP2.20
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 52.20
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'}

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Related Compounds

N'-[2-(3-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725884
N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111725927
N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728751
N'-(2-butoxyethyl)-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728652
N'-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727723
N-ethyl-3-morpholin-4-yl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725910
N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726852
N-ethyl-3-morpholin-4-yl-N'-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111728054
N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726547
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728049
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727277
(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methylphenoxy)ethyl]pyrrolidine-1-carboximidamide
CID 111550320

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-[2-(4-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (CID 111726931) is N'-[2-(4-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(4-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[2-(4-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is CCN/C(=N\CCOc1ccc(Br)cc1)N1CCC(N2CCOCC2)C1.
What is the InChIKey of N'-[2-(4-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The InChIKey is HBBJSBRKINNQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4O2/c1-2-21-19(22-8-12-26-18-5-3-16(20)4-6-18)24-9-7-17(15-24)23-10-13-25-14-11-23/h3-6,17H,2,7-15H2,1H3,(H,21,22).
What are the key properties of N'-[2-(4-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
N'-[2-(4-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide has a molecular weight of 425.37 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111726931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).