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

C25H36N4O2 — CID 111527391

IUPACN-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccccc1OCCN(C)C)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C25H36N4O2/c1-26-25(27-17-23-11-7-8-12-24(23)31-16-15-28(2)3)29-14-13-22(18-29)20-30-19-21-9-5-4-6-10-21/h4-12,22H,13-20H2,1-3H3,(H,26,27)
InChIKeyFUAIEOJREGJFNT-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.24
Rot. Bonds10

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

N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111527391) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111527391
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC NameN-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccccc1OCCN(C)C)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C25H36N4O2/c1-26-25(27-17-23-11-7-8-12-24(23)31-16-15-28(2)3)29-14-13-22(18-29)20-30-19-21-9-5-4-6-10-21/h4-12,22H,13-20H2,1-3H3,(H,26,27)
InChIKeyFUAIEOJREGJFNT-UHFFFAOYSA-N
XLogP3.24
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.24
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'}

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Related Compounds

3-(methoxymethyl)-N'-methyl-N-[(2-phenylmethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111737005
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527532
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525681
N'-methyl-3-(phenylmethoxymethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111525610
3-(methoxymethyl)-N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736402
N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526218
N-(2-methoxyethyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526973
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N-[(4-methoxyphenyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526725
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526281
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111732247
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111958409

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (CID 111527391) is N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is C/N=C(/NCc1ccccc1OCCN(C)C)N1CCC(COCc2ccccc2)C1.
What is the InChIKey of N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is FUAIEOJREGJFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-26-25(27-17-23-11-7-8-12-24(23)31-16-15-28(2)3)29-14-13-22(18-29)20-30-19-21-9-5-4-6-10-21/h4-12,22H,13-20H2,1-3H3,(H,26,27).
What are the key properties of N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 424.59 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111527391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).