2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine

C18H28N4O — CID 111180855

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCC(C)C
InChIInChI=1S/C18H28N4O/c1-4-19-18(20-11-14(2)3)21-12-17(23)22-10-9-15-7-5-6-8-16(15)13-22/h5-8,14H,4,9-13H2,1-3H3,(H2,19,20,21)
InChIKeyAHZPJHOENUUVMG-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.78
Rot. Bonds5

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine (PubChem CID 111180855) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine
PubChem CID111180855
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCC(C)C
InChIInChI=1S/C18H28N4O/c1-4-19-18(20-11-14(2)3)21-12-17(23)22-10-9-15-7-5-6-8-16(15)13-22/h5-8,14H,4,9-13H2,1-3H3,(H2,19,20,21)
InChIKeyAHZPJHOENUUVMG-UHFFFAOYSA-N
XLogP1.78
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-oxoethyl]-1,3-diethylguanidine;hydroiodide
CID 110930588
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111936191
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704849
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111936190
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850432
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111970959
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111680009
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111928769
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472467
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415278
tert-butyl N-[2-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885633
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198573

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine (CID 111180855) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine is CCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCC(C)C.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine?
The InChIKey is AHZPJHOENUUVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-4-19-18(20-11-14(2)3)21-12-17(23)22-10-9-15-7-5-6-8-16(15)13-22/h5-8,14H,4,9-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine has a molecular weight of 316.45 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine is sourced from PubChem (CID 111180855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).