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

C23H30N4O2 — CID 111171242

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine (PubChem CID 111171242) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
• PubChem CID: 111171242
• Molecular Formula: C23H30N4O2
• Molecular Weight: 394.52 g/mol
• Exact Mass: 394.24
• IUPAC Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
• SMILES: CCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCCc1ccc(OC)cc1
• InChI: InChI=1S/C23H30N4O2/c1-3-24-23(25-14-12-18-8-10-21(29-2)11-9-18)26-16-22(28)27-15-13-19-6-4-5-7-20(19)17-27/h4-11H,3,12-17H2,1-2H3,(H2,24,25,26)
• InChIKey: XWXBYONXBMDONN-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.52
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine?

The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine (CID 111171242) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine.

What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine?

The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine is CCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCCc1ccc(OC)cc1.

What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine?

The InChIKey is XWXBYONXBMDONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-3-24-23(25-14-12-18-8-10-21(29-2)11-9-18)26-16-22(28)27-15-13-19-6-4-5-7-20(19)17-27/h4-11H,3,12-17H2,1-2H3,(H2,24,25,26).

What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine?

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine has a molecular weight of 394.52 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111171242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).