N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C25H37IN4O2 — CID 111527532

IUPACN-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cccc(OCCN(C)C)c1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C25H36N4O2.HI/c1-26-25(27-17-22-10-7-11-24(16-22)31-15-14-28(2)3)29-13-12-23(18-29)20-30-19-21-8-5-4-6-9-21;/h4-11,16,23H,12-15,17-20H2,1-3H3,(H,26,27);1H
InChIKeyVFIZAUCANRYCAT-UHFFFAOYSA-N
MW552.50 g/mol
LogP3.86
Rot. Bonds10

About N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111527532) has the molecular formula C25H37IN4O2 and a molecular weight of 552.50 g/mol. Its IUPAC name is N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111527532
Molecular FormulaC25H37IN4O2
Molecular Weight552.50 g/mol
Exact Mass552.20
IUPAC NameN-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cccc(OCCN(C)C)c1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C25H36N4O2.HI/c1-26-25(27-17-22-10-7-11-24(16-22)31-15-14-28(2)3)29-13-12-23(18-29)20-30-19-21-8-5-4-6-9-21;/h4-11,16,23H,12-15,17-20H2,1-3H3,(H,26,27);1H
InChIKeyVFIZAUCANRYCAT-UHFFFAOYSA-N
XLogP3.86
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.50
LogP ≤ 53.86
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

N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747746
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527391
N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527193
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526104
N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526218
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111211952
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111144724
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526281
N-[(4-methoxyphenyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526725
N-[2-(3-methoxyphenyl)ethyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526544
N-[3-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111526970
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747990

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111527532) is N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1cccc(OCCN(C)C)c1)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is VFIZAUCANRYCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2.HI/c1-26-25(27-17-22-10-7-11-24(16-22)31-15-14-28(2)3)29-13-12-23(18-29)20-30-19-21-8-5-4-6-9-21;/h4-11,16,23H,12-15,17-20H2,1-3H3,(H,26,27);1H.
What are the key properties of N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 552.50 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111527532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).