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

C19H29IN4O — CID 86778447

IUPACN'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]piperidine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCCC(=O)N1CCc2ccccc2C1)N1CCCCC1
InChIInChI=1S/C19H28N4O.HI/c20-19(22-12-4-1-5-13-22)21-11-6-9-18(24)23-14-10-16-7-2-3-8-17(16)15-23;/h2-3,7-8H,1,4-6,9-15H2,(H2,20,21);1H
InChIKeyJZJTZLUIHUGDCL-UHFFFAOYSA-N
MW456.37 g/mol
LogP2.77
Rot. Bonds4

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

N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 86778447) has the molecular formula C19H29IN4O and a molecular weight of 456.37 g/mol. Its IUPAC name is N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID86778447
Molecular FormulaC19H29IN4O
Molecular Weight456.37 g/mol
Exact Mass456.14
IUPAC NameN'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]piperidine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCCC(=O)N1CCc2ccccc2C1)N1CCCCC1
InChIInChI=1S/C19H28N4O.HI/c20-19(22-12-4-1-5-13-22)21-11-6-9-18(24)23-14-10-16-7-2-3-8-17(16)15-23;/h2-3,7-8H,1,4-6,9-15H2,(H2,20,21);1H
InChIKeyJZJTZLUIHUGDCL-UHFFFAOYSA-N
XLogP2.77
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidine-1-carboximidamide;hydroiodide
CID 111098202
1-tert-butyl-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide
CID 111811099
N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-methylpiperidine-1-carboximidamide
CID 111810724
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide
CID 111811089
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921116
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111811097
N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]thiomorpholine-4-carboximidamide
CID 111810992
N'-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110911923
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxo-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)pentanamide
CID 110280517

Frequently Asked Questions

What is the IUPAC name of N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]piperidine-1-carboximidamide;hydroiodide (CID 86778447) is N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]piperidine-1-carboximidamide;hydroiodide is I.N/C(=N\CCCC(=O)N1CCc2ccccc2C1)N1CCCCC1.
What is the InChIKey of N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is JZJTZLUIHUGDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O.HI/c20-19(22-12-4-1-5-13-22)21-11-6-9-18(24)23-14-10-16-7-2-3-8-17(16)15-23;/h2-3,7-8H,1,4-6,9-15H2,(H2,20,21);1H.
What are the key properties of N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]piperidine-1-carboximidamide;hydroiodide?
N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 456.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 86778447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).