N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C22H35IN6O2 — CID 111513839

IUPACN'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCCC/N=C(\NCCn1cnnc1CC)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C22H34N6O2.HI/c1-5-7-9-23-22(24-10-12-28-16-25-26-21(28)6-2)27-11-8-17-13-19(29-3)20(30-4)14-18(17)15-27;/h13-14,16H,5-12,15H2,1-4H3,(H,23,24);1H
InChIKeySLVCZJJJLJZRTE-UHFFFAOYSA-N
MW542.47 g/mol
LogP3.28
Rot. Bonds9

About N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111513839) has the molecular formula C22H35IN6O2 and a molecular weight of 542.47 g/mol. Its IUPAC name is N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID111513839
Molecular FormulaC22H35IN6O2
Molecular Weight542.47 g/mol
Exact Mass542.19
IUPAC NameN'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCCC/N=C(\NCCn1cnnc1CC)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C22H34N6O2.HI/c1-5-7-9-23-22(24-10-12-28-16-25-26-21(28)6-2)27-11-8-17-13-19(29-3)20(30-4)14-18(17)15-27;/h13-14,16H,5-12,15H2,1-4H3,(H,23,24);1H
InChIKeySLVCZJJJLJZRTE-UHFFFAOYSA-N
XLogP3.28
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111510529
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111699685
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111492367
N-amino-6,7-dimethoxy-N'-propyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 116512912
2-butyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111701393
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
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111512598
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
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495421
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269570
N-ethyl-6,7-dimethoxy-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269994
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'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of 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) is N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is CCCC/N=C(\NCCn1cnnc1CC)N1CCc2cc(OC)c(OC)cc2C1.I.
What is the InChIKey of N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is SLVCZJJJLJZRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O2.HI/c1-5-7-9-23-22(24-10-12-28-16-25-26-21(28)6-2)27-11-8-17-13-19(29-3)20(30-4)14-18(17)15-27;/h13-14,16H,5-12,15H2,1-4H3,(H,23,24);1H.
What are the key properties of N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 542.47 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111513839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).