2-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-3,4-dihydro-1H-isoquinoline

C27H31NO2 — CID 25156416

IUPAC2-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cccc(CCc2ccccc2OCCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C27H31NO2/c1-29-26-12-6-8-22(20-26)14-15-24-10-4-5-13-27(24)30-19-7-17-28-18-16-23-9-2-3-11-25(23)21-28/h2-6,8-13,20H,7,14-19,21H2,1H3
InChIKeyAPPBBNWLWVQQTF-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.31
Rot. Bonds9

About 2-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-3,4-dihydro-1H-isoquinoline

2-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 25156416) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-3,4-dihydro-1H-isoquinoline
PubChem CID25156416
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Name2-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cccc(CCc2ccccc2OCCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C27H31NO2/c1-29-26-12-6-8-22(20-26)14-15-24-10-4-5-13-27(24)30-19-7-17-28-18-16-23-9-2-3-11-25(23)21-28/h2-6,8-13,20H,7,14-19,21H2,1H3
InChIKeyAPPBBNWLWVQQTF-UHFFFAOYSA-N
XLogP5.31
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

Dapoxetine
CID 71353
Isoquinoline, 1,2,3,4-tetrahydro-8-(3-methoxyphenyl)-2-(phenylmethyl)-, hydrochloride
CID 3057765
Isoquinoline, 1,2,3,4-tetrahydro-8-(3-methoxyphenyl)-, hydrochloride
CID 3057767
Isoquinoline, 1,2,3,4-tetrahydro-8-(2-methoxyphenyl)-2-(phenylmethyl)-, hydrochloride
CID 3057789
Dapoxetine Hydrochloride
CID 71352
4-Benzyl-1-[3-(5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-propyl]-piperidine
CID 10595772
2-Ethyl-6-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroisoquinoline
CID 9951524
1-((2-Methoxyphenyl)(phenyl)methyl)-4-phenylpiperidin-4-ol
CID 10109899
1-[3-[4-[2-(Piperidin-1-ylmethyl)phenyl]phenoxy]propyl]piperidine
CID 10178641
2-Benzyl-7-(3-piperidin-1-yl-propoxy)-2,3,4,5-tetrahydro-1H-benzo[c] azepine
CID 10339638
1''-Benzylspiro[chroman-2,4''-piperidine]
CID 10661409
2-Ethyl-7-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroisoquinoline
CID 11516322

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-3,4-dihydro-1H-isoquinoline (CID 25156416) is 2-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-3,4-dihydro-1H-isoquinoline is COc1cccc(CCc2ccccc2OCCCN2CCc3ccccc3C2)c1.
What is the InChIKey of 2-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is APPBBNWLWVQQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2/c1-29-26-12-6-8-22(20-26)14-15-24-10-4-5-13-27(24)30-19-7-17-28-18-16-23-9-2-3-11-25(23)21-28/h2-6,8-13,20H,7,14-19,21H2,1H3.
What are the key properties of 2-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-3,4-dihydro-1H-isoquinoline?
2-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 401.55 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 25156416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).