6-ethoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline

C22H29NO3 — CID 5237001

IUPAC6-ethoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1ccc2c(c1)CCNC2c1ccc(OCC(C)C)c(OC)c1
InChIInChI=1S/C22H29NO3/c1-5-25-18-7-8-19-16(12-18)10-11-23-22(19)17-6-9-20(21(13-17)24-4)26-14-15(2)3/h6-9,12-13,15,22-23H,5,10-11,14H2,1-4H3
InChIKeyGKPGKUZYCPWWEI-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.36
Rot. Bonds7

About 6-ethoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline

6-ethoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 5237001) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 6-ethoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6-ethoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID5237001
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name6-ethoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1ccc2c(c1)CCNC2c1ccc(OCC(C)C)c(OC)c1
InChIInChI=1S/C22H29NO3/c1-5-25-18-7-8-19-16(12-18)10-11-23-22(19)17-6-9-20(21(13-17)24-4)26-14-15(2)3/h6-9,12-13,15,22-23H,5,10-11,14H2,1-4H3
InChIKeyGKPGKUZYCPWWEI-UHFFFAOYSA-N
XLogP4.36
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 4690847
5-ethoxy-6-methoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 4620820
5-[3-methoxy-4-(2-methylpropoxy)phenyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 3540537
6-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 4318685
6,7-diethoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 5178474
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
2-[[1-(3-methoxy-4-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine
CID 5021731
1-(4,5-dimethoxy-2-nitrophenyl)-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4037737
(2R)-2-[4-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenoxy]propanoic acid
CID 1273069
N,N-diethyl-2-[[1-[3-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine
CID 5022953
6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4530162

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6-ethoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline (CID 5237001) is 6-ethoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6-ethoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6-ethoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline is CCOc1ccc2c(c1)CCNC2c1ccc(OCC(C)C)c(OC)c1.
What is the InChIKey of 6-ethoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is GKPGKUZYCPWWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-5-25-18-7-8-19-16(12-18)10-11-23-22(19)17-6-9-20(21(13-17)24-4)26-14-15(2)3/h6-9,12-13,15,22-23H,5,10-11,14H2,1-4H3.
What are the key properties of 6-ethoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline?
6-ethoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 355.48 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 5237001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).