2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide

C20H33IN4O3 — CID 111807203

IUPAC2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCCC(=O)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C20H32N4O3.HI/c1-5-23(6-2)20(21)22-10-7-8-19(25)24-11-9-15-12-17(26-3)18(27-4)13-16(15)14-24;/h12-13H,5-11,14H2,1-4H3,(H2,21,22);1H
InChIKeyUYEDVAFEJZZFSI-UHFFFAOYSA-N
MW504.41 g/mol
LogP2.64
Rot. Bonds8

About 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide

2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide (PubChem CID 111807203) has the molecular formula C20H33IN4O3 and a molecular weight of 504.41 g/mol. Its IUPAC name is 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide
PubChem CID111807203
Molecular FormulaC20H33IN4O3
Molecular Weight504.41 g/mol
Exact Mass504.16
IUPAC Name2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCCC(=O)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C20H32N4O3.HI/c1-5-23(6-2)20(21)22-10-7-8-19(25)24-11-9-15-12-17(26-3)18(27-4)13-16(15)14-24;/h12-13H,5-11,14H2,1-4H3,(H2,21,22);1H
InChIKeyUYEDVAFEJZZFSI-UHFFFAOYSA-N
XLogP2.64
TPSA80.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide
CID 111109687
2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111807197
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide
CID 111810791
1-butyl-2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide
CID 111761416
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136923819
2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111759248
3-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 68532871
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one
CID 109031180
2-amino-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]acetamide
CID 119321444
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one
CID 68529668

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide?
The IUPAC name of 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide (CID 111807203) is 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide is CCN(CC)/C(N)=N/CCCC(=O)N1CCc2cc(OC)c(OC)cc2C1.I.
What is the InChIKey of 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide?
The InChIKey is UYEDVAFEJZZFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3.HI/c1-5-23(6-2)20(21)22-10-7-8-19(25)24-11-9-15-12-17(26-3)18(27-4)13-16(15)14-24;/h12-13H,5-11,14H2,1-4H3,(H2,21,22);1H.
What are the key properties of 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide?
2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide has a molecular weight of 504.41 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide is sourced from PubChem (CID 111807203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).