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

C18H26N6 — CID 111492302

IUPACN-ethyl-N'-[4-(1,2,4-triazol-4-yl)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\CCCCn1cnnc1)N1CCc2ccccc2C1
InChIInChI=1S/C18H26N6/c1-2-19-18(20-10-5-6-11-23-14-21-22-15-23)24-12-9-16-7-3-4-8-17(16)13-24/h3-4,7-8,14-15H,2,5-6,9-13H2,1H3,(H,19,20)
InChIKeyQBZRUPYQYWEJBP-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.08
Rot. Bonds6

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

N-ethyl-N'-[4-(1,2,4-triazol-4-yl)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 111492302) has the molecular formula C18H26N6 and a molecular weight of 326.45 g/mol. Its IUPAC name is N-ethyl-N'-[4-(1,2,4-triazol-4-yl)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[4-(1,2,4-triazol-4-yl)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID111492302
Molecular FormulaC18H26N6
Molecular Weight326.45 g/mol
Exact Mass326.22
IUPAC NameN-ethyl-N'-[4-(1,2,4-triazol-4-yl)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\CCCCn1cnnc1)N1CCc2ccccc2C1
InChIInChI=1S/C18H26N6/c1-2-19-18(20-10-5-6-11-23-14-21-22-15-23)24-12-9-16-7-3-4-8-17(16)13-24/h3-4,7-8,14-15H,2,5-6,9-13H2,1H3,(H,19,20)
InChIKeyQBZRUPYQYWEJBP-UHFFFAOYSA-N
XLogP2.08
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-ethyl-N'-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946829
N-ethyl-N'-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947155
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946687
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946548
N-ethyl-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947645
N-ethyl-N'-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947025
N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947287
N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947618
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946983
3-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-propylpropanamide
CID 110947716
N-ethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946433
N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946924

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[4-(1,2,4-triazol-4-yl)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[4-(1,2,4-triazol-4-yl)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 111492302) is N-ethyl-N'-[4-(1,2,4-triazol-4-yl)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[4-(1,2,4-triazol-4-yl)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[4-(1,2,4-triazol-4-yl)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is CCN/C(=N\CCCCn1cnnc1)N1CCc2ccccc2C1.
What is the InChIKey of N-ethyl-N'-[4-(1,2,4-triazol-4-yl)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is QBZRUPYQYWEJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6/c1-2-19-18(20-10-5-6-11-23-14-21-22-15-23)24-12-9-16-7-3-4-8-17(16)13-24/h3-4,7-8,14-15H,2,5-6,9-13H2,1H3,(H,19,20).
What are the key properties of N-ethyl-N'-[4-(1,2,4-triazol-4-yl)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-ethyl-N'-[4-(1,2,4-triazol-4-yl)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 326.45 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[4-(1,2,4-triazol-4-yl)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 111492302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).