N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C23H33IN4O2 — CID 111737588

IUPACN'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(Oc2ccc(C)c(C)c2)c1)N1CCC(COC)C1.I
InChIInChI=1S/C23H32N4O2.HI/c1-5-24-23(27-11-9-20(15-27)16-28-4)26-14-19-8-10-25-22(13-19)29-21-7-6-17(2)18(3)12-21;/h6-8,10,12-13,20H,5,9,11,14-16H2,1-4H3,(H,24,26);1H
InChIKeySGKNIHJKMWXACG-UHFFFAOYSA-N
MW524.45 g/mol
LogP4.54
Rot. Bonds7

About N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111737588) has the molecular formula C23H33IN4O2 and a molecular weight of 524.45 g/mol. Its IUPAC name is N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111737588
Molecular FormulaC23H33IN4O2
Molecular Weight524.45 g/mol
Exact Mass524.16
IUPAC NameN'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(Oc2ccc(C)c(C)c2)c1)N1CCC(COC)C1.I
InChIInChI=1S/C23H32N4O2.HI/c1-5-24-23(27-11-9-20(15-27)16-28-4)26-14-19-8-10-25-22(13-19)29-21-7-6-17(2)18(3)12-21;/h6-8,10,12-13,20H,5,9,11,14-16H2,1-4H3,(H,24,26);1H
InChIKeySGKNIHJKMWXACG-UHFFFAOYSA-N
XLogP4.54
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 54.54
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

methyl 1-[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252232
N-ethyl-3-(methoxymethyl)-N'-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735244
N-ethyl-N'-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735766
3-benzyl-N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111725649
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747141
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527279
N'-[(3-ethoxyphenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111736975
(3R)-N-ethyl-3-hydroxy-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111550452
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111747901
N'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111736881
N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 110955872
ethyl 1-[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155978

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111737588) is N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccnc(Oc2ccc(C)c(C)c2)c1)N1CCC(COC)C1.I.
What is the InChIKey of N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is SGKNIHJKMWXACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.HI/c1-5-24-23(27-11-9-20(15-27)16-28-4)26-14-19-8-10-25-22(13-19)29-21-7-6-17(2)18(3)12-21;/h6-8,10,12-13,20H,5,9,11,14-16H2,1-4H3,(H,24,26);1H.
What are the key properties of N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111737588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).