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

C19H31IN4 — CID 111145101

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCN1CCc2ccccc2C1)N1CCCC(C)C1.I
InChIInChI=1S/C19H30N4.HI/c1-16-6-5-11-23(14-16)19(20-2)21-10-13-22-12-9-17-7-3-4-8-18(17)15-22;/h3-4,7-8,16H,5-6,9-15H2,1-2H3,(H,20,21);1H
InChIKeyDTNNYRNOXFTDNG-UHFFFAOYSA-N
MW442.39 g/mol
LogP2.97
Rot. Bonds3

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111145101) has the molecular formula C19H31IN4 and a molecular weight of 442.39 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111145101
Molecular FormulaC19H31IN4
Molecular Weight442.39 g/mol
Exact Mass442.16
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCN1CCc2ccccc2C1)N1CCCC(C)C1.I
InChIInChI=1S/C19H30N4.HI/c1-16-6-5-11-23(14-16)19(20-2)21-10-13-22-12-9-17-7-3-4-8-18(17)15-22;/h3-4,7-8,16H,5-6,9-15H2,1-2H3,(H,20,21);1H
InChIKeyDTNNYRNOXFTDNG-UHFFFAOYSA-N
XLogP2.97
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 52.97
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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111211752
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111144978
methyl 1-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254657
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739486
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144211
N'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723520
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426041
N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-2,3-dihydroindole-1-carboximidamide
CID 110983752
N',3-dimethyl-N-(4-pyrrolidin-1-ylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 111145115
1-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine
CID 111869718
N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947191
N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442968

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide (CID 111145101) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide is C/N=C(/NCCN1CCc2ccccc2C1)N1CCCC(C)C1.I.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is DTNNYRNOXFTDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4.HI/c1-16-6-5-11-23(14-16)19(20-2)21-10-13-22-12-9-17-7-3-4-8-18(17)15-22;/h3-4,7-8,16H,5-6,9-15H2,1-2H3,(H,20,21);1H.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 442.39 g/mol, XLogP of 2.97, 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)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111145101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).