6-tert-butyl-3-[(4-hydroxyanilino)methyl]-1H-quinolin-2-one

C20H22N2O2 — CID 95855567

IUPAC6-tert-butyl-3-[(4-hydroxyanilino)methyl]-1H-quinolin-2-one
SMILESCC(C)(C)c1ccc2[nH]c(=O)c(CNc3ccc(O)cc3)cc2c1
InChIInChI=1S/C20H22N2O2/c1-20(2,3)15-4-9-18-13(11-15)10-14(19(24)22-18)12-21-16-5-7-17(23)8-6-16/h4-11,21,23H,12H2,1-3H3,(H,22,24)
InChIKeyYFBUGCALEWXPNB-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.14
Rot. Bonds3

About 6-tert-butyl-3-[(4-hydroxyanilino)methyl]-1H-quinolin-2-one

6-tert-butyl-3-[(4-hydroxyanilino)methyl]-1H-quinolin-2-one (PubChem CID 95855567) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 6-tert-butyl-3-[(4-hydroxyanilino)methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-tert-butyl-3-[(4-hydroxyanilino)methyl]-1H-quinolin-2-one
PubChem CID95855567
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name6-tert-butyl-3-[(4-hydroxyanilino)methyl]-1H-quinolin-2-one
SMILESCC(C)(C)c1ccc2[nH]c(=O)c(CNc3ccc(O)cc3)cc2c1
InChIInChI=1S/C20H22N2O2/c1-20(2,3)15-4-9-18-13(11-15)10-14(19(24)22-18)12-21-16-5-7-17(23)8-6-16/h4-11,21,23H,12H2,1-3H3,(H,22,24)
InChIKeyYFBUGCALEWXPNB-UHFFFAOYSA-N
XLogP4.14
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[(4-hydroxyanilino)methyl]-1H-quinolin-2-one?
The IUPAC name of 6-tert-butyl-3-[(4-hydroxyanilino)methyl]-1H-quinolin-2-one (CID 95855567) is 6-tert-butyl-3-[(4-hydroxyanilino)methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-tert-butyl-3-[(4-hydroxyanilino)methyl]-1H-quinolin-2-one?
The canonical SMILES for 6-tert-butyl-3-[(4-hydroxyanilino)methyl]-1H-quinolin-2-one is CC(C)(C)c1ccc2[nH]c(=O)c(CNc3ccc(O)cc3)cc2c1.
What is the InChIKey of 6-tert-butyl-3-[(4-hydroxyanilino)methyl]-1H-quinolin-2-one?
The InChIKey is YFBUGCALEWXPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-20(2,3)15-4-9-18-13(11-15)10-14(19(24)22-18)12-21-16-5-7-17(23)8-6-16/h4-11,21,23H,12H2,1-3H3,(H,22,24).
What are the key properties of 6-tert-butyl-3-[(4-hydroxyanilino)methyl]-1H-quinolin-2-one?
6-tert-butyl-3-[(4-hydroxyanilino)methyl]-1H-quinolin-2-one has a molecular weight of 322.41 g/mol, XLogP of 4.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[(4-hydroxyanilino)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 95855567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).