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

C20H30N4O — CID 111209985

IUPACN'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc2C1)N1CCC(C)CC1
InChIInChI=1S/C20H30N4O/c1-3-21-20(23-11-8-16(2)9-12-23)22-14-19(25)24-13-10-17-6-4-5-7-18(17)15-24/h4-7,16H,3,8-15H2,1-2H3,(H,21,22)
InChIKeyZTEVPWLWOITUFA-UHFFFAOYSA-N
MW342.49 g/mol
LogP2.27
Rot. Bonds3

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

N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-methylpiperidine-1-carboximidamide (PubChem CID 111209985) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
PubChem CID111209985
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC NameN'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc2C1)N1CCC(C)CC1
InChIInChI=1S/C20H30N4O/c1-3-21-20(23-11-8-16(2)9-12-23)22-14-19(25)24-13-10-17-6-4-5-7-18(17)15-24/h4-7,16H,3,8-15H2,1-2H3,(H,21,22)
InChIKeyZTEVPWLWOITUFA-UHFFFAOYSA-N
XLogP2.27
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.27
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'}

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

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Launch Full Analysis

Related Compounds

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-4-phenoxypiperidine-1-carboximidamide
CID 109426560
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-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-(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-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-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290087
N-ethyl-4-methyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboximidamide
CID 111211907
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946975
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850432

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-methylpiperidine-1-carboximidamide (CID 111209985) is N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-methylpiperidine-1-carboximidamide is CCN/C(=N\CC(=O)N1CCc2ccccc2C1)N1CCC(C)CC1.
What is the InChIKey of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-methylpiperidine-1-carboximidamide?
The InChIKey is ZTEVPWLWOITUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O/c1-3-21-20(23-11-8-16(2)9-12-23)22-14-19(25)24-13-10-17-6-4-5-7-18(17)15-24/h4-7,16H,3,8-15H2,1-2H3,(H,21,22).
What are the key properties of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-methylpiperidine-1-carboximidamide?
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-methylpiperidine-1-carboximidamide has a molecular weight of 342.49 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 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-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 111209985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).