2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-ethoxybutyl)-3-ethylguanidine

C22H38N4O — CID 111943991

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-ethoxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CC(C)(C)N1CCc2ccccc2C1)NCCCCOCC
InChIInChI=1S/C22H38N4O/c1-5-23-21(24-14-9-10-16-27-6-2)25-18-22(3,4)26-15-13-19-11-7-8-12-20(19)17-26/h7-8,11-12H,5-6,9-10,13-18H2,1-4H3,(H2,23,24,25)
InChIKeySNEDWFSBAJLIRG-UHFFFAOYSA-N
MW374.57 g/mol
LogP3.20
Rot. Bonds10

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-ethoxybutyl)-3-ethylguanidine

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-ethoxybutyl)-3-ethylguanidine (PubChem CID 111943991) has the molecular formula C22H38N4O and a molecular weight of 374.57 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-ethoxybutyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-ethoxybutyl)-3-ethylguanidine
PubChem CID111943991
Molecular FormulaC22H38N4O
Molecular Weight374.57 g/mol
Exact Mass374.30
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-ethoxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CC(C)(C)N1CCc2ccccc2C1)NCCCCOCC
InChIInChI=1S/C22H38N4O/c1-5-23-21(24-14-9-10-16-27-6-2)25-18-22(3,4)26-15-13-19-11-7-8-12-20(19)17-26/h7-8,11-12H,5-6,9-10,13-18H2,1-4H3,(H2,23,24,25)
InChIKeySNEDWFSBAJLIRG-UHFFFAOYSA-N
XLogP3.20
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642701
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111943965
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191666
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222579
1-(4-ethoxybutyl)-3-ethyl-2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111946003
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712274
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111944343
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111830273
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111558765
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945787
N-(4-ethoxybutyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946627
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111894922

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-ethoxybutyl)-3-ethylguanidine (CID 111943991) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-ethoxybutyl)-3-ethylguanidine.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-ethoxybutyl)-3-ethylguanidine is CCN/C(=N\CC(C)(C)N1CCc2ccccc2C1)NCCCCOCC.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
The InChIKey is SNEDWFSBAJLIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O/c1-5-23-21(24-14-9-10-16-27-6-2)25-18-22(3,4)26-15-13-19-11-7-8-12-20(19)17-26/h7-8,11-12H,5-6,9-10,13-18H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-ethoxybutyl)-3-ethylguanidine has a molecular weight of 374.57 g/mol, XLogP of 3.20, 10 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)-2-methylpropyl]-1-(4-ethoxybutyl)-3-ethylguanidine is sourced from PubChem (CID 111943991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).