N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C20H31IN6 — CID 111492367

IUPACN-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCc1nncn1CCN/C(=N\CC(C)C)N1CCc2ccccc2C1.I
InChIInChI=1S/C20H30N6.HI/c1-4-19-24-23-15-26(19)12-10-21-20(22-13-16(2)3)25-11-9-17-7-5-6-8-18(17)14-25;/h5-8,15-16H,4,9-14H2,1-3H3,(H,21,22);1H
InChIKeyXWKIKYJGNXQSHU-UHFFFAOYSA-N
MW482.41 g/mol
LogP3.12
Rot. Bonds6

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

N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111492367) has the molecular formula C20H31IN6 and a molecular weight of 482.41 g/mol. Its IUPAC name is N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID111492367
Molecular FormulaC20H31IN6
Molecular Weight482.41 g/mol
Exact Mass482.17
IUPAC NameN-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCc1nncn1CCN/C(=N\CC(C)C)N1CCc2ccccc2C1.I
InChIInChI=1S/C20H30N6.HI/c1-4-19-24-23-15-26(19)12-10-21-20(22-13-16(2)3)25-11-9-17-7-5-6-8-18(17)14-25;/h5-8,15-16H,4,9-14H2,1-3H3,(H,21,22);1H
InChIKeyXWKIKYJGNXQSHU-UHFFFAOYSA-N
XLogP3.12
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111492295
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111492296
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700759
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111990466
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111701159
N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111513839
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111822187
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495421
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 111495001
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492579
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(3-methylsulfanylpropyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495267
N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495265

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 111492367) is N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is CCc1nncn1CCN/C(=N\CC(C)C)N1CCc2ccccc2C1.I.
What is the InChIKey of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is XWKIKYJGNXQSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6.HI/c1-4-19-24-23-15-26(19)12-10-21-20(22-13-16(2)3)25-11-9-17-7-5-6-8-18(17)14-25;/h5-8,15-16H,4,9-14H2,1-3H3,(H,21,22);1H.
What are the key properties of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111492367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).