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

C33H36N2O4 — CID 42598965

IUPAC2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline
SMILESCOc1cc2c(cc1OC)C(c1ccccc1NCCOc1ccccc1)N(CCOc1ccccc1)CC2
InChIInChI=1S/C33H36N2O4/c1-36-31-23-25-17-19-35(20-22-39-27-13-7-4-8-14-27)33(29(25)24-32(31)37-2)28-15-9-10-16-30(28)34-18-21-38-26-11-5-3-6-12-26/h3-16,23-24,33-34H,17-22H2,1-2H3
InChIKeyYVKMEOMVEXNHNK-UHFFFAOYSA-N
MW524.66 g/mol
LogP6.22
Rot. Bonds12

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

2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline (PubChem CID 42598965) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline.

Molecular Properties

Compound Name2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline
PubChem CID42598965
Molecular FormulaC33H36N2O4
Molecular Weight524.66 g/mol
Exact Mass524.27
IUPAC Name2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline
SMILESCOc1cc2c(cc1OC)C(c1ccccc1NCCOc1ccccc1)N(CCOc1ccccc1)CC2
InChIInChI=1S/C33H36N2O4/c1-36-31-23-25-17-19-35(20-22-39-27-13-7-4-8-14-27)33(29(25)24-32(31)37-2)28-15-9-10-16-30(28)34-18-21-38-26-11-5-3-6-12-26/h3-16,23-24,33-34H,17-22H2,1-2H3
InChIKeyYVKMEOMVEXNHNK-UHFFFAOYSA-N
XLogP6.22
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline?
The IUPAC name of 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline (CID 42598965) is 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline.
What is the SMILES notation for 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline?
The canonical SMILES for 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline is COc1cc2c(cc1OC)C(c1ccccc1NCCOc1ccccc1)N(CCOc1ccccc1)CC2.
What is the InChIKey of 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline?
The InChIKey is YVKMEOMVEXNHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O4/c1-36-31-23-25-17-19-35(20-22-39-27-13-7-4-8-14-27)33(29(25)24-32(31)37-2)28-15-9-10-16-30(28)34-18-21-38-26-11-5-3-6-12-26/h3-16,23-24,33-34H,17-22H2,1-2H3.
What are the key properties of 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline?
2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline has a molecular weight of 524.66 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 6 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]-N-(2-phenoxyethyl)aniline is sourced from PubChem (CID 42598965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).