N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C21H32N4O — CID 110947384

IUPACN-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\CCC(CC)N1CCCC1=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H32N4O/c1-3-19(25-14-7-10-20(25)26)11-13-23-21(22-4-2)24-15-12-17-8-5-6-9-18(17)16-24/h5-6,8-9,19H,3-4,7,10-16H2,1-2H3,(H,22,23)
InChIKeyURGLSPLFUOGMHW-UHFFFAOYSA-N
MW356.51 g/mol
LogP2.80
Rot. Bonds6

About N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 110947384) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID110947384
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC NameN-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\CCC(CC)N1CCCC1=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H32N4O/c1-3-19(25-14-7-10-20(25)26)11-13-23-21(22-4-2)24-15-12-17-8-5-6-9-18(17)16-24/h5-6,8-9,19H,3-4,7,10-16H2,1-2H3,(H,22,23)
InChIKeyURGLSPLFUOGMHW-UHFFFAOYSA-N
XLogP2.80
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-(2-fluorophenyl)-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide
CID 111149178
4-ethoxy-N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]piperidine-1-carboximidamide;hydroiodide
CID 111958904
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946687
ethyl 1-[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157605
3-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-propylpropanamide
CID 110947716
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946548
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946975
N-ethyl-N'-(2-oxo-2-piperidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946602
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373498
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946983
N-ethyl-N'-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947025
N-ethyl-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947645

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 110947384) is N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is CCN/C(=N\CCC(CC)N1CCCC1=O)N1CCc2ccccc2C1.
What is the InChIKey of N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is URGLSPLFUOGMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O/c1-3-19(25-14-7-10-20(25)26)11-13-23-21(22-4-2)24-15-12-17-8-5-6-9-18(17)16-24/h5-6,8-9,19H,3-4,7,10-16H2,1-2H3,(H,22,23).
What are the key properties of N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 356.51 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 110947384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).