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

C24H39IN4O3 — CID 109469867

IUPAC1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCC1(CN/C(=N\C)NCCCC(=O)N2CCc3cc(OC)c(OC)cc3C2)CCC1.I
InChIInChI=1S/C24H38N4O3.HI/c1-5-24(10-7-11-24)17-27-23(25-2)26-12-6-8-22(29)28-13-9-18-14-20(30-3)21(31-4)15-19(18)16-28;/h14-15H,5-13,16-17H2,1-4H3,(H2,25,26,27);1H
InChIKeyDAOYLERBLBRWNK-UHFFFAOYSA-N
MW558.51 g/mol
LogP3.73
Rot. Bonds9

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

1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 109469867) has the molecular formula C24H39IN4O3 and a molecular weight of 558.51 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID109469867
Molecular FormulaC24H39IN4O3
Molecular Weight558.51 g/mol
Exact Mass558.21
IUPAC Name1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCC1(CN/C(=N\C)NCCCC(=O)N2CCc3cc(OC)c(OC)cc3C2)CCC1.I
InChIInChI=1S/C24H38N4O3.HI/c1-5-24(10-7-11-24)17-27-23(25-2)26-12-6-8-22(29)28-13-9-18-14-20(30-3)21(31-4)15-19(18)16-28;/h14-15H,5-13,16-17H2,1-4H3,(H2,25,26,27);1H
InChIKeyDAOYLERBLBRWNK-UHFFFAOYSA-N
XLogP3.73
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
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

1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine
CID 111759335
1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473191
1-cyclopentyl-3-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine
CID 111759583
1-butyl-2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide
CID 111761416
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109452939
2-amino-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]acetamide
CID 119321444
ethyl 4-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 109469358
methyl 5-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109470016
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one
CID 109031180
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111759248
1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111764493

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide (CID 109469867) is 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide is CCC1(CN/C(=N\C)NCCCC(=O)N2CCc3cc(OC)c(OC)cc3C2)CCC1.I.
What is the InChIKey of 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is DAOYLERBLBRWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3.HI/c1-5-24(10-7-11-24)17-27-23(25-2)26-12-6-8-22(29)28-13-9-18-14-20(30-3)21(31-4)15-19(18)16-28;/h14-15H,5-13,16-17H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide?
1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109469867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).