3-[6-(2-acetylphenyl)-2-aminoquinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide

C27H33N3O2 — CID 53466062

IUPAC3-[6-(2-acetylphenyl)-2-aminoquinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide
SMILESCC(=O)c1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1
InChIInChI=1S/C27H33N3O2/c1-17(26(32)29-13-12-27(3,4)5)14-21-16-20-15-19(10-11-24(20)30-25(21)28)23-9-7-6-8-22(23)18(2)31/h6-11,15-17H,12-14H2,1-5H3,(H2,28,30)(H,29,32)
InChIKeySZARSNWHVAWQRF-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.42
Rot. Bonds7

About 3-[6-(2-acetylphenyl)-2-aminoquinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide

3-[6-(2-acetylphenyl)-2-aminoquinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide (PubChem CID 53466062) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 3-[6-(2-acetylphenyl)-2-aminoquinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide.

Molecular Properties

Compound Name3-[6-(2-acetylphenyl)-2-aminoquinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide
PubChem CID53466062
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name3-[6-(2-acetylphenyl)-2-aminoquinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide
SMILESCC(=O)c1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1
InChIInChI=1S/C27H33N3O2/c1-17(26(32)29-13-12-27(3,4)5)14-21-16-20-15-19(10-11-24(20)30-25(21)28)23-9-7-6-8-22(23)18(2)31/h6-11,15-17H,12-14H2,1-5H3,(H2,28,30)(H,29,32)
InChIKeySZARSNWHVAWQRF-UHFFFAOYSA-N
XLogP5.42
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-acetylphenyl)-2-aminoquinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide?
The IUPAC name of 3-[6-(2-acetylphenyl)-2-aminoquinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide (CID 53466062) is 3-[6-(2-acetylphenyl)-2-aminoquinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide.
What is the SMILES notation for 3-[6-(2-acetylphenyl)-2-aminoquinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide?
The canonical SMILES for 3-[6-(2-acetylphenyl)-2-aminoquinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide is CC(=O)c1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1.
What is the InChIKey of 3-[6-(2-acetylphenyl)-2-aminoquinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide?
The InChIKey is SZARSNWHVAWQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-17(26(32)29-13-12-27(3,4)5)14-21-16-20-15-19(10-11-24(20)30-25(21)28)23-9-7-6-8-22(23)18(2)31/h6-11,15-17H,12-14H2,1-5H3,(H2,28,30)(H,29,32).
What are the key properties of 3-[6-(2-acetylphenyl)-2-aminoquinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide?
3-[6-(2-acetylphenyl)-2-aminoquinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide has a molecular weight of 431.58 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-acetylphenyl)-2-aminoquinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide is sourced from PubChem (CID 53466062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).