6-benzyl-8-tert-butyl-1,2,3,4-tetrahydroquinoline;3-(4-hydroxy-2,6-dimethylphenyl)propanamide

C31H40N2O2 — CID 142306829

IUPAC6-benzyl-8-tert-butyl-1,2,3,4-tetrahydroquinoline;3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCC(C)(C)c1cc(Cc2ccccc2)cc2c1NCCC2.Cc1cc(O)cc(C)c1CCC(N)=O
InChIInChI=1S/C20H25N.C11H15NO2/c1-20(2,3)18-14-16(12-15-8-5-4-6-9-15)13-17-10-7-11-21-19(17)18;1-7-5-9(13)6-8(2)10(7)3-4-11(12)14/h4-6,8-9,13-14,21H,7,10-12H2,1-3H3;5-6,13H,3-4H2,1-2H3,(H2,12,14)
InChIKeyYQOZALBGHNNCPE-UHFFFAOYSA-N
MW472.67 g/mol
LogP6.36
Rot. Bonds5

About 6-benzyl-8-tert-butyl-1,2,3,4-tetrahydroquinoline;3-(4-hydroxy-2,6-dimethylphenyl)propanamide

6-benzyl-8-tert-butyl-1,2,3,4-tetrahydroquinoline;3-(4-hydroxy-2,6-dimethylphenyl)propanamide (PubChem CID 142306829) has the molecular formula C31H40N2O2 and a molecular weight of 472.67 g/mol. Its IUPAC name is 6-benzyl-8-tert-butyl-1,2,3,4-tetrahydroquinoline;3-(4-hydroxy-2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name6-benzyl-8-tert-butyl-1,2,3,4-tetrahydroquinoline;3-(4-hydroxy-2,6-dimethylphenyl)propanamide
PubChem CID142306829
Molecular FormulaC31H40N2O2
Molecular Weight472.67 g/mol
Exact Mass472.31
IUPAC Name6-benzyl-8-tert-butyl-1,2,3,4-tetrahydroquinoline;3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCC(C)(C)c1cc(Cc2ccccc2)cc2c1NCCC2.Cc1cc(O)cc(C)c1CCC(N)=O
InChIInChI=1S/C20H25N.C11H15NO2/c1-20(2,3)18-14-16(12-15-8-5-4-6-9-15)13-17-10-7-11-21-19(17)18;1-7-5-9(13)6-8(2)10(7)3-4-11(12)14/h4-6,8-9,13-14,21H,7,10-12H2,1-3H3;5-6,13H,3-4H2,1-2H3,(H2,12,14)
InChIKeyYQOZALBGHNNCPE-UHFFFAOYSA-N
XLogP6.36
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-8-tert-butyl-1,2,3,4-tetrahydroquinoline;3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The IUPAC name of 6-benzyl-8-tert-butyl-1,2,3,4-tetrahydroquinoline;3-(4-hydroxy-2,6-dimethylphenyl)propanamide (CID 142306829) is 6-benzyl-8-tert-butyl-1,2,3,4-tetrahydroquinoline;3-(4-hydroxy-2,6-dimethylphenyl)propanamide.
What is the SMILES notation for 6-benzyl-8-tert-butyl-1,2,3,4-tetrahydroquinoline;3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The canonical SMILES for 6-benzyl-8-tert-butyl-1,2,3,4-tetrahydroquinoline;3-(4-hydroxy-2,6-dimethylphenyl)propanamide is CC(C)(C)c1cc(Cc2ccccc2)cc2c1NCCC2.Cc1cc(O)cc(C)c1CCC(N)=O.
What is the InChIKey of 6-benzyl-8-tert-butyl-1,2,3,4-tetrahydroquinoline;3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The InChIKey is YQOZALBGHNNCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N.C11H15NO2/c1-20(2,3)18-14-16(12-15-8-5-4-6-9-15)13-17-10-7-11-21-19(17)18;1-7-5-9(13)6-8(2)10(7)3-4-11(12)14/h4-6,8-9,13-14,21H,7,10-12H2,1-3H3;5-6,13H,3-4H2,1-2H3,(H2,12,14).
What are the key properties of 6-benzyl-8-tert-butyl-1,2,3,4-tetrahydroquinoline;3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
6-benzyl-8-tert-butyl-1,2,3,4-tetrahydroquinoline;3-(4-hydroxy-2,6-dimethylphenyl)propanamide has a molecular weight of 472.67 g/mol, XLogP of 6.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-8-tert-butyl-1,2,3,4-tetrahydroquinoline;3-(4-hydroxy-2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 142306829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).