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

C20H24N4O — CID 111098133

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(3,4-dimethylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CC(=O)N2CCc3ccccc3C2)cc1C
InChIInChI=1S/C20H24N4O/c1-14-7-8-18(11-15(14)2)23-20(21)22-12-19(25)24-10-9-16-5-3-4-6-17(16)13-24/h3-8,11H,9-10,12-13H2,1-2H3,(H3,21,22,23)
InChIKeyGSYMJRPFUPHHGC-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.61
Rot. Bonds3

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(3,4-dimethylphenyl)guanidine (PubChem CID 111098133) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(3,4-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(3,4-dimethylphenyl)guanidine
PubChem CID111098133
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(3,4-dimethylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CC(=O)N2CCc3ccccc3C2)cc1C
InChIInChI=1S/C20H24N4O/c1-14-7-8-18(11-15(14)2)23-20(21)22-12-19(25)24-10-9-16-5-3-4-6-17(16)13-24/h3-8,11H,9-10,12-13H2,1-2H3,(H3,21,22,23)
InChIKeyGSYMJRPFUPHHGC-UHFFFAOYSA-N
XLogP2.61
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.61
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-(4-methylphenyl)guanidine
CID 111098147
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111098108
1-(3,4-dimethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111058301
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-octylguanidine
CID 111098129
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111098205
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111811097
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111098040
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine
CID 111097779
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine
CID 111811082
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidine-1-carboximidamide;hydroiodide
CID 111098202
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diethylguanidine;hydroiodide
CID 110930588
1-(3-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111040229

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(3,4-dimethylphenyl)guanidine?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(3,4-dimethylphenyl)guanidine (CID 111098133) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(3,4-dimethylphenyl)guanidine.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(3,4-dimethylphenyl)guanidine?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(3,4-dimethylphenyl)guanidine is Cc1ccc(N/C(N)=N/CC(=O)N2CCc3ccccc3C2)cc1C.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(3,4-dimethylphenyl)guanidine?
The InChIKey is GSYMJRPFUPHHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-14-7-8-18(11-15(14)2)23-20(21)22-12-19(25)24-10-9-16-5-3-4-6-17(16)13-24/h3-8,11H,9-10,12-13H2,1-2H3,(H3,21,22,23).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(3,4-dimethylphenyl)guanidine?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(3,4-dimethylphenyl)guanidine has a molecular weight of 336.44 g/mol, XLogP of 2.61, 3 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-(3,4-dimethylphenyl)guanidine is sourced from PubChem (CID 111098133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).