6,7-diethoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline

C21H27NO3 — CID 3994992

IUPAC6,7-diethoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1cc2c(cc1OCC)C(c1cc(C)ccc1OC)NCC2
InChIInChI=1S/C21H27NO3/c1-5-24-19-12-15-9-10-22-21(16(15)13-20(19)25-6-2)17-11-14(3)7-8-18(17)23-4/h7-8,11-13,21-22H,5-6,9-10H2,1-4H3
InChIKeyXSXMIAFUUCEMNR-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.04
Rot. Bonds6

About 6,7-diethoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline

6,7-diethoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 3994992) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 6,7-diethoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6,7-diethoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID3994992
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name6,7-diethoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1cc2c(cc1OCC)C(c1cc(C)ccc1OC)NCC2
InChIInChI=1S/C21H27NO3/c1-5-24-19-12-15-9-10-22-21(16(15)13-20(19)25-6-2)17-11-14(3)7-8-18(17)23-4/h7-8,11-13,21-22H,5-6,9-10H2,1-4H3
InChIKeyXSXMIAFUUCEMNR-UHFFFAOYSA-N
XLogP4.04
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethoxyphenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 5145855
N,N-diethyl-2-[[6-methoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine
CID 5150564
7-ethoxy-6-methoxy-1-(2,4,5-trimethylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 5135970
6-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 4318685
1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3351200
(1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 729177
6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4530162
1-(2,6-dimethylphenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3948451
6,7-diethoxy-1-(4-fluoro-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4662563
7-ethoxy-6-methoxy-1-(3-methylthiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 3395962
5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
CID 672700
7-methoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 106543720

Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6,7-diethoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline (CID 3994992) is 6,7-diethoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6,7-diethoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6,7-diethoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline is CCOc1cc2c(cc1OCC)C(c1cc(C)ccc1OC)NCC2.
What is the InChIKey of 6,7-diethoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is XSXMIAFUUCEMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-5-24-19-12-15-9-10-22-21(16(15)13-20(19)25-6-2)17-11-14(3)7-8-18(17)23-4/h7-8,11-13,21-22H,5-6,9-10H2,1-4H3.
What are the key properties of 6,7-diethoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline?
6,7-diethoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 341.45 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 3994992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).