3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

C25H36IN3O3 — CID 111745472

IUPAC3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(OCc2ccccc2)cc1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C25H35N3O3.HI/c1-26-25(28-15-13-23(18-28)19-30-17-16-29-2)27-14-12-21-8-10-24(11-9-21)31-20-22-6-4-3-5-7-22;/h3-11,23H,12-20H2,1-2H3,(H,26,27);1H
InChIKeyAHJHUGBCZFCCMJ-UHFFFAOYSA-N
MW553.49 g/mol
LogP3.99
Rot. Bonds11

About 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111745472) has the molecular formula C25H36IN3O3 and a molecular weight of 553.49 g/mol. Its IUPAC name is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111745472
Molecular FormulaC25H36IN3O3
Molecular Weight553.49 g/mol
Exact Mass553.18
IUPAC Name3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(OCc2ccccc2)cc1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C25H35N3O3.HI/c1-26-25(28-15-13-23(18-28)19-30-17-16-29-2)27-14-12-21-8-10-24(11-9-21)31-20-22-6-4-3-5-7-22;/h3-11,23H,12-20H2,1-2H3,(H,26,27);1H
InChIKeyAHJHUGBCZFCCMJ-UHFFFAOYSA-N
XLogP3.99
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.49
LogP ≤ 53.99
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

3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746104
3-(2-methoxyethoxymethyl)-N'-methyl-N-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748026
3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745506
N-(2-methoxyethyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526973
3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-methylphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745980
3-(2-methoxyethoxymethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746799
N-[2-(4-bromophenoxy)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111747681
N-[2-(3-methoxyphenyl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526544
N-[2-(3-methoxyphenyl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526545
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526135
N-[3-(4-chlorophenyl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748015
N-[2-(2-chlorophenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748308

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111745472) is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCc1ccc(OCc2ccccc2)cc1)N1CCC(COCCOC)C1.I.
What is the InChIKey of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is AHJHUGBCZFCCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3.HI/c1-26-25(28-15-13-23(18-28)19-30-17-16-29-2)27-14-12-21-8-10-24(11-9-21)31-20-22-6-4-3-5-7-22;/h3-11,23H,12-20H2,1-2H3,(H,26,27);1H.
What are the key properties of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 553.49 g/mol, XLogP of 3.99, 11 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-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111745472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).