3-(2-methoxyethoxymethyl)-N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C24H41IN4O2 — CID 111747926

IUPAC3-(2-methoxyethoxymethyl)-N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN1CCCCC1C)N1CCC(COCCOC)C1.I
InChIInChI=1S/C24H40N4O2.HI/c1-20-8-6-7-12-27(20)18-23-10-5-4-9-22(23)16-26-24(25-2)28-13-11-21(17-28)19-30-15-14-29-3;/h4-5,9-10,20-21H,6-8,11-19H2,1-3H3,(H,25,26);1H
InChIKeyJWEWYBOTIACXMZ-UHFFFAOYSA-N
MW544.52 g/mol
LogP3.74
Rot. Bonds9

About 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

3-(2-methoxyethoxymethyl)-N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111747926) has the molecular formula C24H41IN4O2 and a molecular weight of 544.52 g/mol. Its IUPAC name is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(2-methoxyethoxymethyl)-N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111747926
Molecular FormulaC24H41IN4O2
Molecular Weight544.52 g/mol
Exact Mass544.23
IUPAC Name3-(2-methoxyethoxymethyl)-N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN1CCCCC1C)N1CCC(COCCOC)C1.I
InChIInChI=1S/C24H40N4O2.HI/c1-20-8-6-7-12-27(20)18-23-10-5-4-9-22(23)16-26-24(25-2)28-13-11-21(17-28)19-30-15-14-29-3;/h4-5,9-10,20-21H,6-8,11-19H2,1-3H3,(H,25,26);1H
InChIKeyJWEWYBOTIACXMZ-UHFFFAOYSA-N
XLogP3.74
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.52
LogP ≤ 53.74
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-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111747332
N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111748297
3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747636
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111391517
N-[2-(2-chlorophenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748308
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748049
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525681
N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527498
N-[[2-(ethoxymethyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111736401
N-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746011
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746104
1-(cyclopropylmethyl)-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111868524

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111747926) is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccccc1CN1CCCCC1C)N1CCC(COCCOC)C1.I.
What is the InChIKey of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is JWEWYBOTIACXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O2.HI/c1-20-8-6-7-12-27(20)18-23-10-5-4-9-22(23)16-26-24(25-2)28-13-11-21(17-28)19-30-15-14-29-3;/h4-5,9-10,20-21H,6-8,11-19H2,1-3H3,(H,25,26);1H.
What are the key properties of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 544.52 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111747926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).