N-ethyl-N-(2-methoxyethyl)-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine

C25H36N2O3 — CID 11567790

About N-ethyl-N-(2-methoxyethyl)-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine

N-ethyl-N-(2-methoxyethyl)-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine (PubChem CID 11567790) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is N-ethyl-N-(2-methoxyethyl)-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine.

Molecular Properties

• Compound Name: N-ethyl-N-(2-methoxyethyl)-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine
• PubChem CID: 11567790
• Molecular Formula: C25H36N2O3
• Molecular Weight: 412.57 g/mol
• Exact Mass: 412.27
• IUPAC Name: N-ethyl-N-(2-methoxyethyl)-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine
• SMILES: CCN(CCCOc1ccc2c(c1)CN(C)CC2c1ccc(OC)cc1)CCOC
• InChI: InChI=1S/C25H36N2O3/c1-5-27(14-16-28-3)13-6-15-30-23-11-12-24-21(17-23)18-26(2)19-25(24)20-7-9-22(29-4)10-8-20/h7-12,17,25H,5-6,13-16,18-19H2,1-4H3
• InChIKey: BSGCQOHXXCDDGY-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.57
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-methoxyethyl)-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine?

The IUPAC name of N-ethyl-N-(2-methoxyethyl)-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine (CID 11567790) is N-ethyl-N-(2-methoxyethyl)-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine.

What is the SMILES notation for N-ethyl-N-(2-methoxyethyl)-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine?

The canonical SMILES for N-ethyl-N-(2-methoxyethyl)-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine is CCN(CCCOc1ccc2c(c1)CN(C)CC2c1ccc(OC)cc1)CCOC.

What is the InChIKey of N-ethyl-N-(2-methoxyethyl)-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine?

The InChIKey is BSGCQOHXXCDDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-5-27(14-16-28-3)13-6-15-30-23-11-12-24-21(17-23)18-26(2)19-25(24)20-7-9-22(29-4)10-8-20/h7-12,17,25H,5-6,13-16,18-19H2,1-4H3.

What are the key properties of N-ethyl-N-(2-methoxyethyl)-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine?

N-ethyl-N-(2-methoxyethyl)-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine has a molecular weight of 412.57 g/mol, XLogP of 4.01, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-(2-methoxyethyl)-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine is sourced from PubChem (CID 11567790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).