N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidine-1-carboximidamide;hydroiodide

C17H25IN4O — CID 111098202

IUPACN'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC(=O)N1CCc2ccccc2C1)N1CCCCC1
InChIInChI=1S/C17H24N4O.HI/c18-17(20-9-4-1-5-10-20)19-12-16(22)21-11-8-14-6-2-3-7-15(14)13-21;/h2-3,6-7H,1,4-5,8-13H2,(H2,18,19);1H
InChIKeyNLEOVVBADFHCCC-UHFFFAOYSA-N
MW428.32 g/mol
LogP1.99
Rot. Bonds2

About N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidine-1-carboximidamide;hydroiodide

N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111098202) has the molecular formula C17H25IN4O and a molecular weight of 428.32 g/mol. Its IUPAC name is N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111098202
Molecular FormulaC17H25IN4O
Molecular Weight428.32 g/mol
Exact Mass428.11
IUPAC NameN'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC(=O)N1CCc2ccccc2C1)N1CCCCC1
InChIInChI=1S/C17H24N4O.HI/c18-17(20-9-4-1-5-10-20)19-12-16(22)21-11-8-14-6-2-3-7-15(14)13-21;/h2-3,6-7H,1,4-5,8-13H2,(H2,18,19);1H
InChIKeyNLEOVVBADFHCCC-UHFFFAOYSA-N
XLogP1.99
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 51.99
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]piperidine-1-carboximidamide;hydroiodide
CID 86778447
N-ethyl-N'-(2-oxo-2-piperidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946602
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diethylguanidine;hydroiodide
CID 110930588
N'-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110911923
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415278
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine
CID 111098147
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111098108
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111098133
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-octylguanidine
CID 111098129
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111098205

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidine-1-carboximidamide;hydroiodide (CID 111098202) is N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidine-1-carboximidamide;hydroiodide is I.N/C(=N\CC(=O)N1CCc2ccccc2C1)N1CCCCC1.
What is the InChIKey of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is NLEOVVBADFHCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O.HI/c18-17(20-9-4-1-5-10-20)19-12-16(22)21-11-8-14-6-2-3-7-15(14)13-21;/h2-3,6-7H,1,4-5,8-13H2,(H2,18,19);1H.
What are the key properties of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidine-1-carboximidamide;hydroiodide?
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 428.32 g/mol, XLogP of 1.99, 2 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]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111098202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).