N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide

C24H40N4O2 — CID 111745729

IUPACN'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(C)(C)N1CCc2ccccc2C1)N1CCC(COCCOC)C1
InChIInChI=1S/C24H40N4O2/c1-5-25-23(27-12-10-20(16-27)18-30-15-14-29-4)26-19-24(2,3)28-13-11-21-8-6-7-9-22(21)17-28/h6-9,20H,5,10-19H2,1-4H3,(H,25,26)
InChIKeyGDFZFDXZOJNNRS-UHFFFAOYSA-N
MW416.61 g/mol
LogP2.77
Rot. Bonds9

About N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide

N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111745729) has the molecular formula C24H40N4O2 and a molecular weight of 416.61 g/mol. Its IUPAC name is N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111745729
Molecular FormulaC24H40N4O2
Molecular Weight416.61 g/mol
Exact Mass416.32
IUPAC NameN'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(C)(C)N1CCc2ccccc2C1)N1CCC(COCCOC)C1
InChIInChI=1S/C24H40N4O2/c1-5-25-23(27-12-10-20(16-27)18-30-15-14-29-4)26-19-24(2,3)28-13-11-21-8-6-7-9-22(21)17-28/h6-9,20H,5,10-19H2,1-4H3,(H,25,26)
InChIKeyGDFZFDXZOJNNRS-UHFFFAOYSA-N
XLogP2.77
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111745701
N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748134
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111747869
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111746227
N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111747371
N'-[(4-tert-butylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111746116
N'-[2-(4-tert-butylphenoxy)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111747097
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111747036
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylcyclopropyl)methyl]pyrrolidine-1-carboximidamide
CID 111746992
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747885
N'-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111747356
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(2-methoxyethoxy)propyl]pyrrolidine-1-carboximidamide
CID 111747795

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide (CID 111745729) is N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CC(C)(C)N1CCc2ccccc2C1)N1CCC(COCCOC)C1.
What is the InChIKey of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is GDFZFDXZOJNNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O2/c1-5-25-23(27-12-10-20(16-27)18-30-15-14-29-4)26-19-24(2,3)28-13-11-21-8-6-7-9-22(21)17-28/h6-9,20H,5,10-19H2,1-4H3,(H,25,26).
What are the key properties of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 416.61 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111745729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).