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

C18H37IN4O — CID 111735096

IUPAC3-(methoxymethyl)-N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCCCC1C)N1CCC(COC)C1.I
InChIInChI=1S/C18H36N4O.HI/c1-16-8-4-6-11-21(16)12-7-5-10-20-18(19-2)22-13-9-17(14-22)15-23-3;/h16-17H,4-15H2,1-3H3,(H,19,20);1H
InChIKeyXUARHKNRYWFLKS-UHFFFAOYSA-N
MW452.43 g/mol
LogP2.80
Rot. Bonds7

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

3-(methoxymethyl)-N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111735096) has the molecular formula C18H37IN4O and a molecular weight of 452.43 g/mol. Its IUPAC name is 3-(methoxymethyl)-N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(methoxymethyl)-N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111735096
Molecular FormulaC18H37IN4O
Molecular Weight452.43 g/mol
Exact Mass452.20
IUPAC Name3-(methoxymethyl)-N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCCCC1C)N1CCC(COC)C1.I
InChIInChI=1S/C18H36N4O.HI/c1-16-8-4-6-11-21(16)12-7-5-10-20-18(19-2)22-13-9-17(14-22)15-23-3;/h16-17H,4-15H2,1-3H3,(H,19,20);1H
InChIKeyXUARHKNRYWFLKS-UHFFFAOYSA-N
XLogP2.80
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747636
N-ethyl-3-(methoxymethyl)-N'-[3-(2-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735216
N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527498
3-(methoxymethyl)-N'-methyl-N-pentylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737726
N-[4-(4-ethylpiperazin-1-yl)butyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737112
N-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737756
1-[3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111737699
N-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737757
3-(methoxymethyl)-N'-methyl-N-(4-methylpentyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735582
N',3,3-trimethyl-N-[4-(2-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide
CID 111738065
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370522
N',4-dimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111211464

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(methoxymethyl)-N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111735096) is 3-(methoxymethyl)-N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(methoxymethyl)-N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(methoxymethyl)-N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCN1CCCCC1C)N1CCC(COC)C1.I.
What is the InChIKey of 3-(methoxymethyl)-N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is XUARHKNRYWFLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O.HI/c1-16-8-4-6-11-21(16)12-7-5-10-20-18(19-2)22-13-9-17(14-22)15-23-3;/h16-17H,4-15H2,1-3H3,(H,19,20);1H.
What are the key properties of 3-(methoxymethyl)-N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-(methoxymethyl)-N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 452.43 g/mol, XLogP of 2.80, 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-[4-(2-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111735096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).