2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

C21H31IN4O — CID 111355527

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCc2ccccc2C1)NCCc1ccco1.I
InChIInChI=1S/C21H30N4O.HI/c1-3-22-21(23-12-10-20-9-6-14-26-20)24-15-17(2)25-13-11-18-7-4-5-8-19(18)16-25;/h4-9,14,17H,3,10-13,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyXMSLPEPIYQHTBY-UHFFFAOYSA-N
MW482.41 g/mol
LogP3.44
Rot. Bonds7

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111355527) has the molecular formula C21H31IN4O and a molecular weight of 482.41 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111355527
Molecular FormulaC21H31IN4O
Molecular Weight482.41 g/mol
Exact Mass482.15
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCc2ccccc2C1)NCCc1ccco1.I
InChIInChI=1S/C21H30N4O.HI/c1-3-22-21(23-12-10-20-9-6-14-26-20)24-15-17(2)25-13-11-18-7-4-5-8-19(18)16-25;/h4-9,14,17H,3,10-13,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyXMSLPEPIYQHTBY-UHFFFAOYSA-N
XLogP3.44
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111353541
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111894922
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626977
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111353544
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222579
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971961
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111406025
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651147
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111671609
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1,3-diethylguanidine
CID 110927619
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317007
1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111355844

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 111355527) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCc2ccccc2C1)NCCc1ccco1.I.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is XMSLPEPIYQHTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O.HI/c1-3-22-21(23-12-10-20-9-6-14-26-20)24-15-17(2)25-13-11-18-7-4-5-8-19(18)16-25;/h4-9,14,17H,3,10-13,15-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111355527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).