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

C21H35IN4O3 — CID 111726438

IUPACN'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC)c(OC)c1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C21H34N4O3.HI/c1-4-22-21(25-9-8-18(16-25)24-10-12-27-13-11-24)23-15-17-6-7-19(28-5-2)20(14-17)26-3;/h6-7,14,18H,4-5,8-13,15-16H2,1-3H3,(H,22,23);1H
InChIKeyXCHLMALEPOULOL-UHFFFAOYSA-N
MW518.44 g/mol
LogP2.58
Rot. Bonds7

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

N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111726438) has the molecular formula C21H35IN4O3 and a molecular weight of 518.44 g/mol. Its IUPAC name is N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111726438
Molecular FormulaC21H35IN4O3
Molecular Weight518.44 g/mol
Exact Mass518.18
IUPAC NameN'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC)c(OC)c1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C21H34N4O3.HI/c1-4-22-21(25-9-8-18(16-25)24-10-12-27-13-11-24)23-15-17-6-7-19(28-5-2)20(14-17)26-3;/h6-7,14,18H,4-5,8-13,15-16H2,1-3H3,(H,22,23);1H
InChIKeyXCHLMALEPOULOL-UHFFFAOYSA-N
XLogP2.58
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 52.58
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'-[(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'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728368
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728049
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'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide
CID 111994529
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-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728751
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726692

Frequently Asked Questions

What is the IUPAC name of N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111726438) is N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(OCC)c(OC)c1)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is XCHLMALEPOULOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3.HI/c1-4-22-21(25-9-8-18(16-25)24-10-12-27-13-11-24)23-15-17-6-7-19(28-5-2)20(14-17)26-3;/h6-7,14,18H,4-5,8-13,15-16H2,1-3H3,(H,22,23);1H.
What are the key properties of N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111726438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).