N'-methyl-3-(phenylmethoxymethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide

C24H33N3O4 — CID 111525610

IUPACN'-methyl-3-(phenylmethoxymethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1cc(OC)c(OC)cc1OC)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C24H33N3O4/c1-25-24(26-14-20-12-22(29-3)23(30-4)13-21(20)28-2)27-11-10-19(15-27)17-31-16-18-8-6-5-7-9-18/h5-9,12-13,19H,10-11,14-17H2,1-4H3,(H,25,26)
InChIKeyUKQNFXXSMDQZHY-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.33
Rot. Bonds9

About N'-methyl-3-(phenylmethoxymethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide

N'-methyl-3-(phenylmethoxymethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 111525610) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is N'-methyl-3-(phenylmethoxymethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-3-(phenylmethoxymethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
PubChem CID111525610
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC NameN'-methyl-3-(phenylmethoxymethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1cc(OC)c(OC)cc1OC)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C24H33N3O4/c1-25-24(26-14-20-12-22(29-3)23(30-4)13-21(20)28-2)27-11-10-19(15-27)17-31-16-18-8-6-5-7-9-18/h5-9,12-13,19H,10-11,14-17H2,1-4H3,(H,25,26)
InChIKeyUKQNFXXSMDQZHY-UHFFFAOYSA-N
XLogP3.33
TPSA64.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525681
N-[(4-methoxyphenyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526725
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527391
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
3-(methoxymethyl)-N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736402
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526281
N-(2-methoxyethyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526973
N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526218
3-(2-methoxyethoxymethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746799
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525735
N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527333
N'-methyl-3-(phenylmethoxymethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111526272

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(phenylmethoxymethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-3-(phenylmethoxymethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide (CID 111525610) is N'-methyl-3-(phenylmethoxymethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-3-(phenylmethoxymethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-3-(phenylmethoxymethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide is C/N=C(/NCc1cc(OC)c(OC)cc1OC)N1CCC(COCc2ccccc2)C1.
What is the InChIKey of N'-methyl-3-(phenylmethoxymethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is UKQNFXXSMDQZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-25-24(26-14-20-12-22(29-3)23(30-4)13-21(20)28-2)27-11-10-19(15-27)17-31-16-18-8-6-5-7-9-18/h5-9,12-13,19H,10-11,14-17H2,1-4H3,(H,25,26).
What are the key properties of N'-methyl-3-(phenylmethoxymethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide?
N'-methyl-3-(phenylmethoxymethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 427.55 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(phenylmethoxymethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111525610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).