[3-[[4-(diethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone

C31H32N2O2 — CID 123486085

IUPAC[3-[[4-(diethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESCCN(CC)c1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C31H32N2O2/c1-3-32(4-2)26-16-18-28(19-17-26)35-22-27-20-24-11-5-6-12-25(24)21-33(27)31(34)30-15-9-13-23-10-7-8-14-29(23)30/h5-19,27H,3-4,20-22H2,1-2H3
InChIKeyLSCIMGJSIQCKLZ-UHFFFAOYSA-N
MW464.61 g/mol
LogP6.33
Rot. Bonds7

About [3-[[4-(diethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone

[3-[[4-(diethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (PubChem CID 123486085) has the molecular formula C31H32N2O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is [3-[[4-(diethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[3-[[4-(diethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
PubChem CID123486085
Molecular FormulaC31H32N2O2
Molecular Weight464.61 g/mol
Exact Mass464.25
IUPAC Name[3-[[4-(diethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESCCN(CC)c1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C31H32N2O2/c1-3-32(4-2)26-16-18-28(19-17-26)35-22-27-20-24-11-5-6-12-25(24)21-33(27)31(34)30-15-9-13-23-10-7-8-14-29(23)30/h5-19,27H,3-4,20-22H2,1-2H3
InChIKeyLSCIMGJSIQCKLZ-UHFFFAOYSA-N
XLogP6.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(diethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [3-[[4-(diethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (CID 123486085) is [3-[[4-(diethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [3-[[4-(diethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [3-[[4-(diethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is CCN(CC)c1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of [3-[[4-(diethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The InChIKey is LSCIMGJSIQCKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O2/c1-3-32(4-2)26-16-18-28(19-17-26)35-22-27-20-24-11-5-6-12-25(24)21-33(27)31(34)30-15-9-13-23-10-7-8-14-29(23)30/h5-19,27H,3-4,20-22H2,1-2H3.
What are the key properties of [3-[[4-(diethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
[3-[[4-(diethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone has a molecular weight of 464.61 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(diethylamino)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 123486085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).