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

C19H31IN4 — CID 111211752

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCN1CCc2ccccc2C1)N1CCC(C)CC1.I
InChIInChI=1S/C19H30N4.HI/c1-16-7-12-23(13-8-16)19(20-2)21-10-14-22-11-9-17-5-3-4-6-18(17)15-22;/h3-6,16H,7-15H2,1-2H3,(H,20,21);1H
InChIKeyBAJDJFZVNBKBLH-UHFFFAOYSA-N
MW442.39 g/mol
LogP2.97
Rot. Bonds3

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111211752) 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',4-dimethylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111211752
Molecular FormulaC19H31IN4
Molecular Weight442.39 g/mol
Exact Mass442.16
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCN1CCc2ccccc2C1)N1CCC(C)CC1.I
InChIInChI=1S/C19H30N4.HI/c1-16-7-12-23(13-8-16)19(20-2)21-10-14-22-11-9-17-5-3-4-6-18(17)15-22;/h3-6,16H,7-15H2,1-2H3,(H,20,21);1H
InChIKeyBAJDJFZVNBKBLH-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',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111145101
methyl 1-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254657
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426041
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739486
N'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723520
ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164176
1-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine
CID 111869718
N',4-dimethyl-N-(2-phenylethyl)piperidine-1-carboximidamide
CID 111211565
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447442
ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164177
1-tert-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110964688
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947468

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide (CID 111211752) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide is C/N=C(/NCCN1CCc2ccccc2C1)N1CCC(C)CC1.I.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is BAJDJFZVNBKBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4.HI/c1-16-7-12-23(13-8-16)19(20-2)21-10-14-22-11-9-17-5-3-4-6-18(17)15-22;/h3-6,16H,7-15H2,1-2H3,(H,20,21);1H.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',4-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',4-dimethylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111211752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).