N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C19H29IN4O2 — CID 119143575

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC(=O)N1CCc2ccccc2C1)N1CCC(COC)C1.I
InChIInChI=1S/C19H28N4O2.HI/c1-20-19(23-9-7-15(12-23)14-25-2)21-11-18(24)22-10-8-16-5-3-4-6-17(16)13-22;/h3-6,15H,7-14H2,1-2H3,(H,20,21);1H
InChIKeyGRZHKRZZTNGMAO-UHFFFAOYSA-N
MW472.37 g/mol
LogP1.73
Rot. Bonds4

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119143575) has the molecular formula C19H29IN4O2 and a molecular weight of 472.37 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119143575
Molecular FormulaC19H29IN4O2
Molecular Weight472.37 g/mol
Exact Mass472.13
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC(=O)N1CCc2ccccc2C1)N1CCC(COC)C1.I
InChIInChI=1S/C19H28N4O2.HI/c1-20-19(23-9-7-15(12-23)14-25-2)21-11-18(24)22-10-8-16-5-3-4-6-17(16)13-22;/h3-6,15H,7-14H2,1-2H3,(H,20,21);1H
InChIKeyGRZHKRZZTNGMAO-UHFFFAOYSA-N
XLogP1.73
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 51.73
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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748661
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111732212
tert-butyl N-[1-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730863
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111747993
ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111162860
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734626
N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946842
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733797
N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 119647329
N-(4-fluorophenyl)-2-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111736738
3-benzyl-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725301
3-(methoxymethyl)-N'-methyl-N-(2-methyl-2-phenylpropyl)pyrrolidine-1-carboximidamide
CID 111736747

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 119143575) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCC(=O)N1CCc2ccccc2C1)N1CCC(COC)C1.I.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is GRZHKRZZTNGMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2.HI/c1-20-19(23-9-7-15(12-23)14-25-2)21-11-18(24)22-10-8-16-5-3-4-6-17(16)13-22;/h3-6,15H,7-14H2,1-2H3,(H,20,21);1H.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 472.37 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119143575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).