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

C28H33NO2 — CID 25156684

IUPAC2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cccc(CCc2ccccc2OCCCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C28H33NO2/c1-30-27-13-8-9-23(21-27)15-16-25-11-4-5-14-28(25)31-20-7-6-18-29-19-17-24-10-2-3-12-26(24)22-29/h2-5,8-14,21H,6-7,15-20,22H2,1H3
InChIKeyOPXRSVLLXLRXFI-UHFFFAOYSA-N
MW415.58 g/mol
LogP5.70
Rot. Bonds10

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

2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 25156684) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline
PubChem CID25156684
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Name2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cccc(CCc2ccccc2OCCCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C28H33NO2/c1-30-27-13-8-9-23(21-27)15-16-25-11-4-5-14-28(25)31-20-7-6-18-29-19-17-24-10-2-3-12-26(24)22-29/h2-5,8-14,21H,6-7,15-20,22H2,1H3
InChIKeyOPXRSVLLXLRXFI-UHFFFAOYSA-N
XLogP5.70
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline (CID 25156684) is 2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline is COc1cccc(CCc2ccccc2OCCCCN2CCc3ccccc3C2)c1.
What is the InChIKey of 2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is OPXRSVLLXLRXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO2/c1-30-27-13-8-9-23(21-27)15-16-25-11-4-5-14-28(25)31-20-7-6-18-29-19-17-24-10-2-3-12-26(24)22-29/h2-5,8-14,21H,6-7,15-20,22H2,1H3.
What are the key properties of 2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline?
2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 415.58 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 25156684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).