6-(4-cyanophenoxy)-N-(4-hydroxy-3-methylbutan-2-yl)quinoline-2-carboxamide

C22H21N3O3 — CID 118295303

IUPAC6-(4-cyanophenoxy)-N-(4-hydroxy-3-methylbutan-2-yl)quinoline-2-carboxamide
SMILESCC(CO)C(C)NC(=O)c1ccc2cc(Oc3ccc(C#N)cc3)ccc2n1
InChIInChI=1S/C22H21N3O3/c1-14(13-26)15(2)24-22(27)21-9-5-17-11-19(8-10-20(17)25-21)28-18-6-3-16(12-23)4-7-18/h3-11,14-15,26H,13H2,1-2H3,(H,24,27)
InChIKeyVLYZECROLVDCQT-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.65
Rot. Bonds6

About 6-(4-cyanophenoxy)-N-(4-hydroxy-3-methylbutan-2-yl)quinoline-2-carboxamide

6-(4-cyanophenoxy)-N-(4-hydroxy-3-methylbutan-2-yl)quinoline-2-carboxamide (PubChem CID 118295303) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 6-(4-cyanophenoxy)-N-(4-hydroxy-3-methylbutan-2-yl)quinoline-2-carboxamide.

Molecular Properties

Compound Name6-(4-cyanophenoxy)-N-(4-hydroxy-3-methylbutan-2-yl)quinoline-2-carboxamide
PubChem CID118295303
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name6-(4-cyanophenoxy)-N-(4-hydroxy-3-methylbutan-2-yl)quinoline-2-carboxamide
SMILESCC(CO)C(C)NC(=O)c1ccc2cc(Oc3ccc(C#N)cc3)ccc2n1
InChIInChI=1S/C22H21N3O3/c1-14(13-26)15(2)24-22(27)21-9-5-17-11-19(8-10-20(17)25-21)28-18-6-3-16(12-23)4-7-18/h3-11,14-15,26H,13H2,1-2H3,(H,24,27)
InChIKeyVLYZECROLVDCQT-UHFFFAOYSA-N
XLogP3.65
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyanophenoxy)-N-(4-hydroxy-3-methylbutan-2-yl)quinoline-2-carboxamide?
The IUPAC name of 6-(4-cyanophenoxy)-N-(4-hydroxy-3-methylbutan-2-yl)quinoline-2-carboxamide (CID 118295303) is 6-(4-cyanophenoxy)-N-(4-hydroxy-3-methylbutan-2-yl)quinoline-2-carboxamide.
What is the SMILES notation for 6-(4-cyanophenoxy)-N-(4-hydroxy-3-methylbutan-2-yl)quinoline-2-carboxamide?
The canonical SMILES for 6-(4-cyanophenoxy)-N-(4-hydroxy-3-methylbutan-2-yl)quinoline-2-carboxamide is CC(CO)C(C)NC(=O)c1ccc2cc(Oc3ccc(C#N)cc3)ccc2n1.
What is the InChIKey of 6-(4-cyanophenoxy)-N-(4-hydroxy-3-methylbutan-2-yl)quinoline-2-carboxamide?
The InChIKey is VLYZECROLVDCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-14(13-26)15(2)24-22(27)21-9-5-17-11-19(8-10-20(17)25-21)28-18-6-3-16(12-23)4-7-18/h3-11,14-15,26H,13H2,1-2H3,(H,24,27).
What are the key properties of 6-(4-cyanophenoxy)-N-(4-hydroxy-3-methylbutan-2-yl)quinoline-2-carboxamide?
6-(4-cyanophenoxy)-N-(4-hydroxy-3-methylbutan-2-yl)quinoline-2-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyanophenoxy)-N-(4-hydroxy-3-methylbutan-2-yl)quinoline-2-carboxamide is sourced from PubChem (CID 118295303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).