1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine

C18H28N4O — CID 111158337

IUPAC1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine
SMILESCCCCN(C)/C(=N\C)NCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H28N4O/c1-4-5-11-21(3)18(19-2)20-13-17(23)22-12-10-15-8-6-7-9-16(15)14-22/h6-9H,4-5,10-14H2,1-3H3,(H,19,20)
InChIKeyMUESFKVBHZSOAI-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.88
Rot. Bonds5

About 1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine

1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine (PubChem CID 111158337) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine
PubChem CID111158337
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine
SMILESCCCCN(C)/C(=N\C)NCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H28N4O/c1-4-5-11-21(3)18(19-2)20-13-17(23)22-12-10-15-8-6-7-9-16(15)14-22/h6-9H,4-5,10-14H2,1-3H3,(H,19,20)
InChIKeyMUESFKVBHZSOAI-UHFFFAOYSA-N
XLogP1.88
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.88
H-Bond Donors ≤ 51
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

3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483492
1-[(4-bromophenyl)methyl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine;hydroiodide
CID 111293118
N-butyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989143
2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 78791109
ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111162860
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497151
1-butyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine
CID 111158739
2-[butyl(2-hydroxyethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 60689034
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946842
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733797
2-[3-aminopropyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81493173

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine?
The IUPAC name of 1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine (CID 111158337) is 1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine is CCCCN(C)/C(=N\C)NCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine?
The InChIKey is MUESFKVBHZSOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-4-5-11-21(3)18(19-2)20-13-17(23)22-12-10-15-8-6-7-9-16(15)14-22/h6-9H,4-5,10-14H2,1-3H3,(H,19,20).
What are the key properties of 1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine?
1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine has a molecular weight of 316.45 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111158337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).