1-[2-hydroxy-3-methyl-4-[[3-(pyridin-2-ylamino)phenyl]methoxy]phenyl]-3-methylbutan-2-one

C24H26N2O3 — CID 90903759

IUPAC1-[2-hydroxy-3-methyl-4-[[3-(pyridin-2-ylamino)phenyl]methoxy]phenyl]-3-methylbutan-2-one
SMILESCc1c(OCc2cccc(Nc3ccccn3)c2)ccc(CC(=O)C(C)C)c1O
InChIInChI=1S/C24H26N2O3/c1-16(2)21(27)14-19-10-11-22(17(3)24(19)28)29-15-18-7-6-8-20(13-18)26-23-9-4-5-12-25-23/h4-13,16,28H,14-15H2,1-3H3,(H,25,26)
InChIKeyYEHGVERSOHNLAL-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.19
Rot. Bonds8

About 1-[2-hydroxy-3-methyl-4-[[3-(pyridin-2-ylamino)phenyl]methoxy]phenyl]-3-methylbutan-2-one

1-[2-hydroxy-3-methyl-4-[[3-(pyridin-2-ylamino)phenyl]methoxy]phenyl]-3-methylbutan-2-one (PubChem CID 90903759) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-[2-hydroxy-3-methyl-4-[[3-(pyridin-2-ylamino)phenyl]methoxy]phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-methyl-4-[[3-(pyridin-2-ylamino)phenyl]methoxy]phenyl]-3-methylbutan-2-one
PubChem CID90903759
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name1-[2-hydroxy-3-methyl-4-[[3-(pyridin-2-ylamino)phenyl]methoxy]phenyl]-3-methylbutan-2-one
SMILESCc1c(OCc2cccc(Nc3ccccn3)c2)ccc(CC(=O)C(C)C)c1O
InChIInChI=1S/C24H26N2O3/c1-16(2)21(27)14-19-10-11-22(17(3)24(19)28)29-15-18-7-6-8-20(13-18)26-23-9-4-5-12-25-23/h4-13,16,28H,14-15H2,1-3H3,(H,25,26)
InChIKeyYEHGVERSOHNLAL-UHFFFAOYSA-N
XLogP5.19
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-methyl-4-[[3-(pyridin-2-ylamino)phenyl]methoxy]phenyl]-3-methylbutan-2-one?
The IUPAC name of 1-[2-hydroxy-3-methyl-4-[[3-(pyridin-2-ylamino)phenyl]methoxy]phenyl]-3-methylbutan-2-one (CID 90903759) is 1-[2-hydroxy-3-methyl-4-[[3-(pyridin-2-ylamino)phenyl]methoxy]phenyl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[2-hydroxy-3-methyl-4-[[3-(pyridin-2-ylamino)phenyl]methoxy]phenyl]-3-methylbutan-2-one?
The canonical SMILES for 1-[2-hydroxy-3-methyl-4-[[3-(pyridin-2-ylamino)phenyl]methoxy]phenyl]-3-methylbutan-2-one is Cc1c(OCc2cccc(Nc3ccccn3)c2)ccc(CC(=O)C(C)C)c1O.
What is the InChIKey of 1-[2-hydroxy-3-methyl-4-[[3-(pyridin-2-ylamino)phenyl]methoxy]phenyl]-3-methylbutan-2-one?
The InChIKey is YEHGVERSOHNLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-16(2)21(27)14-19-10-11-22(17(3)24(19)28)29-15-18-7-6-8-20(13-18)26-23-9-4-5-12-25-23/h4-13,16,28H,14-15H2,1-3H3,(H,25,26).
What are the key properties of 1-[2-hydroxy-3-methyl-4-[[3-(pyridin-2-ylamino)phenyl]methoxy]phenyl]-3-methylbutan-2-one?
1-[2-hydroxy-3-methyl-4-[[3-(pyridin-2-ylamino)phenyl]methoxy]phenyl]-3-methylbutan-2-one has a molecular weight of 390.48 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-methyl-4-[[3-(pyridin-2-ylamino)phenyl]methoxy]phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 90903759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).