3-(methoxymethyl)-N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide

C20H35IN4OS — CID 111737388

IUPAC3-(methoxymethyl)-N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC(c1cccs1)N1CCC(C)CC1)N1CCC(COC)C1.I
InChIInChI=1S/C20H34N4OS.HI/c1-16-6-9-23(10-7-16)18(19-5-4-12-26-19)13-22-20(21-2)24-11-8-17(14-24)15-25-3;/h4-5,12,16-18H,6-11,13-15H2,1-3H3,(H,21,22);1H
InChIKeyBPBNGYUXBFDSDV-UHFFFAOYSA-N
MW506.50 g/mol
LogP3.68
Rot. Bonds6

About 3-(methoxymethyl)-N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide

3-(methoxymethyl)-N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111737388) has the molecular formula C20H35IN4OS and a molecular weight of 506.50 g/mol. Its IUPAC name is 3-(methoxymethyl)-N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(methoxymethyl)-N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111737388
Molecular FormulaC20H35IN4OS
Molecular Weight506.50 g/mol
Exact Mass506.16
IUPAC Name3-(methoxymethyl)-N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC(c1cccs1)N1CCC(C)CC1)N1CCC(COC)C1.I
InChIInChI=1S/C20H34N4OS.HI/c1-16-6-9-23(10-7-16)18(19-5-4-12-26-19)13-22-20(21-2)24-11-8-17(14-24)15-25-3;/h4-5,12,16-18H,6-11,13-15H2,1-3H3,(H,21,22);1H
InChIKeyBPBNGYUXBFDSDV-UHFFFAOYSA-N
XLogP3.68
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 53.68
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-dimethyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 111143745
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323223
N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205687
3-(methoxymethyl)-N'-methyl-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 111735055
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 110975506
1,1,2-trimethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323449
3-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737452
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125886
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746820
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740527
N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443585
4-ethoxy-N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide
CID 111959415

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(methoxymethyl)-N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111737388) is 3-(methoxymethyl)-N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(methoxymethyl)-N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(methoxymethyl)-N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCC(c1cccs1)N1CCC(C)CC1)N1CCC(COC)C1.I.
What is the InChIKey of 3-(methoxymethyl)-N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is BPBNGYUXBFDSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4OS.HI/c1-16-6-9-23(10-7-16)18(19-5-4-12-26-19)13-22-20(21-2)24-11-8-17(14-24)15-25-3;/h4-5,12,16-18H,6-11,13-15H2,1-3H3,(H,21,22);1H.
What are the key properties of 3-(methoxymethyl)-N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-(methoxymethyl)-N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 506.50 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111737388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).