3-(methoxymethyl)-N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C21H35IN4O — CID 111737430

IUPAC3-(methoxymethyl)-N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCN(CCc2ccccc2)C1)N1CCC(COC)C1.I
InChIInChI=1S/C21H34N4O.HI/c1-22-21(25-13-10-20(16-25)17-26-2)23-14-19-9-12-24(15-19)11-8-18-6-4-3-5-7-18;/h3-7,19-20H,8-17H2,1-2H3,(H,22,23);1H
InChIKeyWNRIQFGMULXXNT-UHFFFAOYSA-N
MW486.44 g/mol
LogP2.71
Rot. Bonds7

About 3-(methoxymethyl)-N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

3-(methoxymethyl)-N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111737430) has the molecular formula C21H35IN4O and a molecular weight of 486.44 g/mol. Its IUPAC name is 3-(methoxymethyl)-N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(methoxymethyl)-N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111737430
Molecular FormulaC21H35IN4O
Molecular Weight486.44 g/mol
Exact Mass486.19
IUPAC Name3-(methoxymethyl)-N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCN(CCc2ccccc2)C1)N1CCC(COC)C1.I
InChIInChI=1S/C21H34N4O.HI/c1-22-21(25-13-10-20(16-25)17-26-2)23-14-19-9-12-24(15-19)11-8-18-6-4-3-5-7-18;/h3-7,19-20H,8-17H2,1-2H3,(H,22,23);1H
InChIKeyWNRIQFGMULXXNT-UHFFFAOYSA-N
XLogP2.71
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145109
1-(2-methoxyethyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110940153
N'-methyl-3-(phenylmethoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111527110
1-(2-methoxyethyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110940154
3-benzyl-N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111724653
3-(methoxymethyl)-N'-methyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736742
1-tert-butyl-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110965109
N-[(1-benzylpiperidin-2-yl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111736243
3-(methoxymethyl)-N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736402
3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737766
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-(2-phenylethyl)piperidine-1-carboxamide
CID 126449856
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111217419

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(methoxymethyl)-N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111737430) is 3-(methoxymethyl)-N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(methoxymethyl)-N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(methoxymethyl)-N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CCN(CCc2ccccc2)C1)N1CCC(COC)C1.I.
What is the InChIKey of 3-(methoxymethyl)-N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is WNRIQFGMULXXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.HI/c1-22-21(25-13-10-20(16-25)17-26-2)23-14-19-9-12-24(15-19)11-8-18-6-4-3-5-7-18;/h3-7,19-20H,8-17H2,1-2H3,(H,22,23);1H.
What are the key properties of 3-(methoxymethyl)-N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-(methoxymethyl)-N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111737430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).