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

C20H31N5O — CID 110946548

IUPACN'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\CCN1CCN(C(C)=O)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C20H31N5O/c1-3-21-20(25-10-8-18-6-4-5-7-19(18)16-25)22-9-11-23-12-14-24(15-13-23)17(2)26/h4-7H,3,8-16H2,1-2H3,(H,21,22)
InChIKeyPYBXIFYNOJPUTP-UHFFFAOYSA-N
MW357.50 g/mol
LogP1.17
Rot. Bonds4

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

N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 110946548) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID110946548
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC NameN'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\CCN1CCN(C(C)=O)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C20H31N5O/c1-3-21-20(25-10-8-18-6-4-5-7-19(18)16-25)22-9-11-23-12-14-24(15-13-23)17(2)26/h4-7H,3,8-16H2,1-2H3,(H,21,22)
InChIKeyPYBXIFYNOJPUTP-UHFFFAOYSA-N
XLogP1.17
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.17
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'}

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Related Compounds

N-ethyl-N'-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947025
3-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-propylpropanamide
CID 110947716
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263793
N-ethyl-N'-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946829
N-ethyl-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947645
N-ethyl-N'-[4-(1,2,4-triazol-4-yl)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111492302
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946687
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946983
4-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962830
methyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254658
N-ethyl-N'-(2-oxo-2-piperidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946602
N-ethyl-N'-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947155

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 110946548) is N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide is CCN/C(=N\CCN1CCN(C(C)=O)CC1)N1CCc2ccccc2C1.
What is the InChIKey of N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is PYBXIFYNOJPUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-3-21-20(25-10-8-18-6-4-5-7-19(18)16-25)22-9-11-23-12-14-24(15-13-23)17(2)26/h4-7H,3,8-16H2,1-2H3,(H,21,22).
What are the key properties of N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 357.50 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 110946548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).