3-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C22H37IN4O2 — CID 111737452

IUPAC3-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC(c1ccccc1OC)N1CCCCC1)N1CCC(COC)C1.I
InChIInChI=1S/C22H36N4O2.HI/c1-23-22(26-14-11-18(16-26)17-27-2)24-15-20(25-12-7-4-8-13-25)19-9-5-6-10-21(19)28-3;/h5-6,9-10,18,20H,4,7-8,11-17H2,1-3H3,(H,23,24);1H
InChIKeyNNTODTZHYXIOTQ-UHFFFAOYSA-N
MW516.47 g/mol
LogP3.38
Rot. Bonds7

About 3-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

3-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111737452) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 3-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111737452
Molecular FormulaC22H37IN4O2
Molecular Weight516.47 g/mol
Exact Mass516.20
IUPAC Name3-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC(c1ccccc1OC)N1CCCCC1)N1CCC(COC)C1.I
InChIInChI=1S/C22H36N4O2.HI/c1-23-22(26-14-11-18(16-26)17-27-2)24-15-20(25-12-7-4-8-13-25)19-9-5-6-10-21(19)28-3;/h5-6,9-10,18,20H,4,7-8,11-17H2,1-3H3,(H,23,24);1H
InChIKeyNNTODTZHYXIOTQ-UHFFFAOYSA-N
XLogP3.38
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 53.38
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

3-(methoxymethyl)-N-[2-(2-methoxyphenyl)propyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735460
N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743091
ethyl 1-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994312
ethyl 4-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164208
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111745970
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111392888
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]pyrrolidine-1-carboximidamide
CID 111746631
3-(methoxymethyl)-N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111737388
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746511
3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745544
3-(methoxymethyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111736022
N-[(2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735834

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111737452) is 3-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCC(c1ccccc1OC)N1CCCCC1)N1CCC(COC)C1.I.
What is the InChIKey of 3-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is NNTODTZHYXIOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-23-22(26-14-11-18(16-26)17-27-2)24-15-20(25-12-7-4-8-13-25)19-9-5-6-10-21(19)28-3;/h5-6,9-10,18,20H,4,7-8,11-17H2,1-3H3,(H,23,24);1H.
What are the key properties of 3-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
3-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111737452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).