3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methylquinolin-4-yl)propanamide

C27H34N2O2 — CID 3095476

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methylquinolin-4-yl)propanamide
SMILESCc1cc(NC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc2n1
InChIInChI=1S/C27H34N2O2/c1-17-14-23(19-10-8-9-11-22(19)28-17)29-24(30)13-12-18-15-20(26(2,3)4)25(31)21(16-18)27(5,6)7/h8-11,14-16,31H,12-13H2,1-7H3,(H,28,29,30)
InChIKeyGEELRQBSTXQJJY-UHFFFAOYSA-N
MW418.58 g/mol
LogP6.42
Rot. Bonds4

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methylquinolin-4-yl)propanamide

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methylquinolin-4-yl)propanamide (PubChem CID 3095476) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methylquinolin-4-yl)propanamide.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methylquinolin-4-yl)propanamide
PubChem CID3095476
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methylquinolin-4-yl)propanamide
SMILESCc1cc(NC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc2n1
InChIInChI=1S/C27H34N2O2/c1-17-14-23(19-10-8-9-11-22(19)28-17)29-24(30)13-12-18-15-20(26(2,3)4)25(31)21(16-18)27(5,6)7/h8-11,14-16,31H,12-13H2,1-7H3,(H,28,29,30)
InChIKeyGEELRQBSTXQJJY-UHFFFAOYSA-N
XLogP6.42
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methylquinolin-4-yl)propanamide?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methylquinolin-4-yl)propanamide (CID 3095476) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methylquinolin-4-yl)propanamide.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methylquinolin-4-yl)propanamide?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methylquinolin-4-yl)propanamide is Cc1cc(NC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc2n1.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methylquinolin-4-yl)propanamide?
The InChIKey is GEELRQBSTXQJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-17-14-23(19-10-8-9-11-22(19)28-17)29-24(30)13-12-18-15-20(26(2,3)4)25(31)21(16-18)27(5,6)7/h8-11,14-16,31H,12-13H2,1-7H3,(H,28,29,30).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methylquinolin-4-yl)propanamide?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methylquinolin-4-yl)propanamide has a molecular weight of 418.58 g/mol, XLogP of 6.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methylquinolin-4-yl)propanamide is sourced from PubChem (CID 3095476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).