1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine

C20H30N4O3 — CID 111759335

About 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine

1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine (PubChem CID 111759335) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine.

Molecular Properties

• Compound Name: 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine
• PubChem CID: 111759335
• Molecular Formula: C20H30N4O3
• Molecular Weight: 374.49 g/mol
• Exact Mass: 374.23
• IUPAC Name: 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine
• SMILES: C=CCN/C(=N\C)NCCCC(=O)N1CCc2cc(OC)c(OC)cc2C1
• InChI: InChI=1S/C20H30N4O3/c1-5-9-22-20(21-2)23-10-6-7-19(25)24-11-8-15-12-17(26-3)18(27-4)13-16(15)14-24/h5,12-13H,1,6-11,14H2,2-4H3,(H2,21,22,23)
• InChIKey: QALBGUCPMHSIEX-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.49
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine?

The IUPAC name of 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine (CID 111759335) is 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine.

What is the SMILES notation for 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine?

The canonical SMILES for 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCCCC(=O)N1CCc2cc(OC)c(OC)cc2C1.

What is the InChIKey of 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine?

The InChIKey is QALBGUCPMHSIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-5-9-22-20(21-2)23-10-6-7-19(25)24-11-8-15-12-17(26-3)18(27-4)13-16(15)14-24/h5,12-13H,1,6-11,14H2,2-4H3,(H2,21,22,23).

What are the key properties of 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine?

1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine has a molecular weight of 374.49 g/mol, XLogP of 1.72, 8 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]-2-methyl-3-prop-2-enylguanidine is sourced from PubChem (CID 111759335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).