3-(methoxymethyl)-N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C20H30IN5O3 — CID 119143589

IUPAC3-(methoxymethyl)-N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)N1CCC(COC)C1.I
InChIInChI=1S/C20H29N5O3.HI/c1-21-20(25-9-7-16(12-25)14-28-2)23-11-15-3-5-17(6-4-15)19(27)24-10-8-22-18(26)13-24;/h3-6,16H,7-14H2,1-2H3,(H,21,23)(H,22,26);1H
InChIKeyAYAJXMVHBHYNGM-UHFFFAOYSA-N
MW515.40 g/mol
LogP0.92
Rot. Bonds5

About 3-(methoxymethyl)-N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

3-(methoxymethyl)-N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119143589) has the molecular formula C20H30IN5O3 and a molecular weight of 515.40 g/mol. Its IUPAC name is 3-(methoxymethyl)-N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(methoxymethyl)-N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119143589
Molecular FormulaC20H30IN5O3
Molecular Weight515.40 g/mol
Exact Mass515.14
IUPAC Name3-(methoxymethyl)-N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)N1CCC(COC)C1.I
InChIInChI=1S/C20H29N5O3.HI/c1-21-20(25-9-7-16(12-25)14-28-2)23-11-15-3-5-17(6-4-15)19(27)24-10-8-22-18(26)13-24;/h3-6,16H,7-14H2,1-2H3,(H,21,23)(H,22,26);1H
InChIKeyAYAJXMVHBHYNGM-UHFFFAOYSA-N
XLogP0.92
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.40
LogP ≤ 50.92
H-Bond Donors ≤ 52
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'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724339
methyl 4-[[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111735073
ethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164689
3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737766
3-(methoxymethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737722
1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 110952096
3-(methoxymethyl)-N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736664
3-(methoxymethyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735388
N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263779
1-butan-2-yl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110943005
3-(methoxymethyl)-N'-methyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736742
2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111180963

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(methoxymethyl)-N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 119143589) is 3-(methoxymethyl)-N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(methoxymethyl)-N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(methoxymethyl)-N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)N1CCC(COC)C1.I.
What is the InChIKey of 3-(methoxymethyl)-N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is AYAJXMVHBHYNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3.HI/c1-21-20(25-9-7-16(12-25)14-28-2)23-11-15-3-5-17(6-4-15)19(27)24-10-8-22-18(26)13-24;/h3-6,16H,7-14H2,1-2H3,(H,21,23)(H,22,26);1H.
What are the key properties of 3-(methoxymethyl)-N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-(methoxymethyl)-N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 515.40 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119143589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).