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

C32H34N2O3 — CID 42598963

IUPAC2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline
SMILESCOc1ccc2c(c1)C(c1ccccc1NCCOc1ccccc1)N(CCOc1ccccc1)CC2
InChIInChI=1S/C32H34N2O3/c1-35-28-17-16-25-18-20-34(21-23-37-27-12-6-3-7-13-27)32(30(25)24-28)29-14-8-9-15-31(29)33-19-22-36-26-10-4-2-5-11-26/h2-17,24,32-33H,18-23H2,1H3
InChIKeyIBKUJZUCCQVILG-UHFFFAOYSA-N
MW494.64 g/mol
LogP6.21
Rot. Bonds11

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

2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline (PubChem CID 42598963) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline.

Molecular Properties

Compound Name2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline
PubChem CID42598963
Molecular FormulaC32H34N2O3
Molecular Weight494.64 g/mol
Exact Mass494.26
IUPAC Name2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline
SMILESCOc1ccc2c(c1)C(c1ccccc1NCCOc1ccccc1)N(CCOc1ccccc1)CC2
InChIInChI=1S/C32H34N2O3/c1-35-28-17-16-25-18-20-34(21-23-37-27-12-6-3-7-13-27)32(30(25)24-28)29-14-8-9-15-31(29)33-19-22-36-26-10-4-2-5-11-26/h2-17,24,32-33H,18-23H2,1H3
InChIKeyIBKUJZUCCQVILG-UHFFFAOYSA-N
XLogP6.21
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Phenyl-1-[4-(2-Piperidin-1-Yl-Ethoxy)-Phenyl]-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol
CID 448915
2-[3-(Dimethylamino)phenyl]-1-methyl-1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 10885394
1-Methyl-1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-2-[3-(propan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 10917876
1-Methyl-2-(4-methylphenyl)-1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 10928571
1-Methyl-2-phenyl-1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 10993930
1-Methyl-1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-2-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 11730602
6-Isoquinolinol,1,2,3,4-tetrahydro-2-phenyl-1-[4-[2-(1-piperidinyl)ethoxy]phenyl]-
CID 3325226
(6R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)-6-[(naphthalen-2-yloxy)methyl]piperazin-2-one
CID 11214666
2-(4-Hydroxy-phenyl)-1-[4-(2-piperidin-1-yl-ethoxy)-benzyl]-1,2,3,4-tetrahydro-quinolin-6-ol
CID 9912022
2-(3-Hydroxy-phenyl)-1-[4-(2-piperidin-1-yl-ethoxy)-benzyl]-1,2,3,4-tetrahydro-quinolin-6-ol
CID 10182934
(3R,4R)-4-[4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl]-3-(1,2,3,4-tetrahydro-quinolin-7-ylmethoxy)-piperidine
CID 25099190
{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-(5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-amine
CID 10453320

Frequently Asked Questions

What is the IUPAC name of 2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline?
The IUPAC name of 2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline (CID 42598963) is 2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline.
What is the SMILES notation for 2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline?
The canonical SMILES for 2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline is COc1ccc2c(c1)C(c1ccccc1NCCOc1ccccc1)N(CCOc1ccccc1)CC2.
What is the InChIKey of 2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline?
The InChIKey is IBKUJZUCCQVILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O3/c1-35-28-17-16-25-18-20-34(21-23-37-27-12-6-3-7-13-27)32(30(25)24-28)29-14-8-9-15-31(29)33-19-22-36-26-10-4-2-5-11-26/h2-17,24,32-33H,18-23H2,1H3.
What are the key properties of 2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline?
2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline has a molecular weight of 494.64 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline is sourced from PubChem (CID 42598963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).