1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine

C23H32N4O3S — CID 111764493

About 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine

1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111764493) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
• PubChem CID: 111764493
• Molecular Formula: C23H32N4O3S
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.22
• IUPAC Name: 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
• SMILES: CCN/C(=N\Cc1cccs1)NCCCC(=O)N1CCc2cc(OC)c(OC)cc2C1
• InChI: InChI=1S/C23H32N4O3S/c1-4-24-23(26-15-19-7-6-12-31-19)25-10-5-8-22(28)27-11-9-17-13-20(29-2)21(30-3)14-18(17)16-27/h6-7,12-14H,4-5,8-11,15-16H2,1-3H3,(H2,24,25,26)
• InChIKey: DFQWIUAFYJPPTQ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.60
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine?

The IUPAC name of 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine (CID 111764493) is 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine.

What is the SMILES notation for 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine?

The canonical SMILES for 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1cccs1)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]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine?

The InChIKey is DFQWIUAFYJPPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-4-24-23(26-15-19-7-6-12-31-19)25-10-5-8-22(28)27-11-9-17-13-20(29-2)21(30-3)14-18(17)16-27/h6-7,12-14H,4-5,8-11,15-16H2,1-3H3,(H2,24,25,26).

What are the key properties of 1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine?

1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 444.60 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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-ethyl-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111764493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).