N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide

C25H32N4O2 — CID 109426560

IUPACN'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc2C1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C25H32N4O2/c1-2-26-25(28-16-13-23(14-17-28)31-22-10-4-3-5-11-22)27-18-24(30)29-15-12-20-8-6-7-9-21(20)19-29/h3-11,23H,2,12-19H2,1H3,(H,26,27)
InChIKeyVTEXMLOTDCEUPK-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.08
Rot. Bonds5

About N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide

N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide (PubChem CID 109426560) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide
PubChem CID109426560
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC NameN'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc2C1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C25H32N4O2/c1-2-26-25(28-16-13-23(14-17-28)31-22-10-4-3-5-11-22)27-18-24(30)29-15-12-20-8-6-7-9-21(20)19-29/h3-11,23H,2,12-19H2,1H3,(H,26,27)
InChIKeyVTEXMLOTDCEUPK-UHFFFAOYSA-N
XLogP3.08
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.08
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'}

Analyze N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide with MolForge

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Launch Full Analysis

Related Compounds

N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111209985
methyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252143
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111732151
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290087
N-ethyl-N'-(2-oxo-2-piperidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946602
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111268696
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300504
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diethylguanidine;hydroiodide
CID 110930588
N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947309
N'-(2-cyclopropylethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide
CID 109426874
N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
CID 111960341
N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426614

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide?
The IUPAC name of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide (CID 109426560) is N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide?
The canonical SMILES for N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide is CCN/C(=N\CC(=O)N1CCc2ccccc2C1)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide?
The InChIKey is VTEXMLOTDCEUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-2-26-25(28-16-13-23(14-17-28)31-22-10-4-3-5-11-22)27-18-24(30)29-15-12-20-8-6-7-9-21(20)19-29/h3-11,23H,2,12-19H2,1H3,(H,26,27).
What are the key properties of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide?
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide has a molecular weight of 420.56 g/mol, XLogP of 3.08, 5 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]-N-ethyl-4-phenoxypiperidine-1-carboximidamide is sourced from PubChem (CID 109426560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).