1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine

C18H30N4O — CID 111895485

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine
SMILESCCOCCN/C(=N\C)NCC(C)N1CCc2ccccc2C1
InChIInChI=1S/C18H30N4O/c1-4-23-12-10-20-18(19-3)21-13-15(2)22-11-9-16-7-5-6-8-17(16)14-22/h5-8,15H,4,9-14H2,1-3H3,(H2,19,20,21)
InChIKeyFVHSFIRXXLHXIO-UHFFFAOYSA-N
MW318.47 g/mol
LogP1.63
Rot. Bonds7

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine (PubChem CID 111895485) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine
PubChem CID111895485
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine
SMILESCCOCCN/C(=N\C)NCC(C)N1CCc2ccccc2C1
InChIInChI=1S/C18H30N4O/c1-4-23-12-10-20-18(19-3)21-13-15(2)22-11-9-16-7-5-6-8-17(16)14-22/h5-8,15H,4,9-14H2,1-3H3,(H2,19,20,21)
InChIKeyFVHSFIRXXLHXIO-UHFFFAOYSA-N
XLogP1.63
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 51.63
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)propyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111894922
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896338
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111215611
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222579
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111200498
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895761
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705495
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111944343
ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162829
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017832
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283560
1-(2-ethoxyethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322523

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine (CID 111895485) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine is CCOCCN/C(=N\C)NCC(C)N1CCc2ccccc2C1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine?
The InChIKey is FVHSFIRXXLHXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-4-23-12-10-20-18(19-3)21-13-15(2)22-11-9-16-7-5-6-8-17(16)14-22/h5-8,15H,4,9-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine has a molecular weight of 318.47 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine is sourced from PubChem (CID 111895485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).