2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methoxy-N-(2-phenoxyethyl)aniline

C34H38N2O5 — CID 42599213

About 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methoxy-N-(2-phenoxyethyl)aniline

2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methoxy-N-(2-phenoxyethyl)aniline (PubChem CID 42599213) has the molecular formula C34H38N2O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methoxy-N-(2-phenoxyethyl)aniline.

Molecular Properties

• Compound Name: 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methoxy-N-(2-phenoxyethyl)aniline
• PubChem CID: 42599213
• Molecular Formula: C34H38N2O5
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.28
• IUPAC Name: 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methoxy-N-(2-phenoxyethyl)aniline
• SMILES: COc1ccc(NCCOc2ccccc2)c(C2c3cc(OC)c(OC)cc3CCN2CCOc2ccccc2)c1
• InChI: InChI=1S/C34H38N2O5/c1-37-28-14-15-31(35-17-20-40-26-10-6-4-7-11-26)30(23-28)34-29-24-33(39-3)32(38-2)22-25(29)16-18-36(34)19-21-41-27-12-8-5-9-13-27/h4-15,22-24,34-35H,16-21H2,1-3H3
• InChIKey: PVEJWMIAHOEFJF-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 61.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methoxy-N-(2-phenoxyethyl)aniline?

The IUPAC name of 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methoxy-N-(2-phenoxyethyl)aniline (CID 42599213) is 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methoxy-N-(2-phenoxyethyl)aniline.

What is the SMILES notation for 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methoxy-N-(2-phenoxyethyl)aniline?

The canonical SMILES for 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methoxy-N-(2-phenoxyethyl)aniline is COc1ccc(NCCOc2ccccc2)c(C2c3cc(OC)c(OC)cc3CCN2CCOc2ccccc2)c1.

What is the InChIKey of 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methoxy-N-(2-phenoxyethyl)aniline?

The InChIKey is PVEJWMIAHOEFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O5/c1-37-28-14-15-31(35-17-20-40-26-10-6-4-7-11-26)30(23-28)34-29-24-33(39-3)32(38-2)22-25(29)16-18-36(34)19-21-41-27-12-8-5-9-13-27/h4-15,22-24,34-35H,16-21H2,1-3H3.

What are the key properties of 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methoxy-N-(2-phenoxyethyl)aniline?

2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methoxy-N-(2-phenoxyethyl)aniline has a molecular weight of 554.69 g/mol, XLogP of 6.23, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methoxy-N-(2-phenoxyethyl)aniline is sourced from PubChem (CID 42599213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).