N-[4-tert-butyl-3-(hydroxymethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide

C21H22N2O3 — CID 24858212

IUPACN-[4-tert-butyl-3-(hydroxymethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1CO
InChIInChI=1S/C21H22N2O3/c1-21(2,3)17-9-8-14(10-13(17)12-24)23-20(26)16-11-22-18-7-5-4-6-15(18)19(16)25/h4-11,24H,12H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyMGYYBTQASYNNPY-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.57
Rot. Bonds3

About N-[4-tert-butyl-3-(hydroxymethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide

N-[4-tert-butyl-3-(hydroxymethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 24858212) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[4-tert-butyl-3-(hydroxymethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-tert-butyl-3-(hydroxymethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
PubChem CID24858212
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-[4-tert-butyl-3-(hydroxymethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1CO
InChIInChI=1S/C21H22N2O3/c1-21(2,3)17-9-8-14(10-13(17)12-24)23-20(26)16-11-22-18-7-5-4-6-15(18)19(16)25/h4-11,24H,12H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyMGYYBTQASYNNPY-UHFFFAOYSA-N
XLogP3.57
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-3-(hydroxymethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[4-tert-butyl-3-(hydroxymethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide (CID 24858212) is N-[4-tert-butyl-3-(hydroxymethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[4-tert-butyl-3-(hydroxymethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[4-tert-butyl-3-(hydroxymethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide is CC(C)(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1CO.
What is the InChIKey of N-[4-tert-butyl-3-(hydroxymethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is MGYYBTQASYNNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-21(2,3)17-9-8-14(10-13(17)12-24)23-20(26)16-11-22-18-7-5-4-6-15(18)19(16)25/h4-11,24H,12H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of N-[4-tert-butyl-3-(hydroxymethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide?
N-[4-tert-butyl-3-(hydroxymethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.57, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-tert-butyl-3-(hydroxymethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 24858212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).