N-benzyl-4-(4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl)-N-methylbutanamide

C23H25NO4 — CID 54721634

IUPACN-benzyl-4-(4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl)-N-methylbutanamide
SMILESCN(Cc1ccccc1)C(=O)CCCC1(c2ccccc2)CC(O)=CC(=O)O1
InChIInChI=1S/C23H25NO4/c1-24(17-18-9-4-2-5-10-18)21(26)13-8-14-23(19-11-6-3-7-12-19)16-20(25)15-22(27)28-23/h2-7,9-12,15,25H,8,13-14,16-17H2,1H3
InChIKeyKUBNCWMPFQEWJY-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.10
Rot. Bonds7

About N-benzyl-4-(4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl)-N-methylbutanamide

N-benzyl-4-(4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl)-N-methylbutanamide (PubChem CID 54721634) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-benzyl-4-(4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl)-N-methylbutanamide.

Molecular Properties

Compound NameN-benzyl-4-(4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl)-N-methylbutanamide
PubChem CID54721634
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC NameN-benzyl-4-(4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl)-N-methylbutanamide
SMILESCN(Cc1ccccc1)C(=O)CCCC1(c2ccccc2)CC(O)=CC(=O)O1
InChIInChI=1S/C23H25NO4/c1-24(17-18-9-4-2-5-10-18)21(26)13-8-14-23(19-11-6-3-7-12-19)16-20(25)15-22(27)28-23/h2-7,9-12,15,25H,8,13-14,16-17H2,1H3
InChIKeyKUBNCWMPFQEWJY-UHFFFAOYSA-N
XLogP4.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl)-N-methylbutanamide?
The IUPAC name of N-benzyl-4-(4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl)-N-methylbutanamide (CID 54721634) is N-benzyl-4-(4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl)-N-methylbutanamide.
What is the SMILES notation for N-benzyl-4-(4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl)-N-methylbutanamide?
The canonical SMILES for N-benzyl-4-(4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl)-N-methylbutanamide is CN(Cc1ccccc1)C(=O)CCCC1(c2ccccc2)CC(O)=CC(=O)O1.
What is the InChIKey of N-benzyl-4-(4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl)-N-methylbutanamide?
The InChIKey is KUBNCWMPFQEWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-24(17-18-9-4-2-5-10-18)21(26)13-8-14-23(19-11-6-3-7-12-19)16-20(25)15-22(27)28-23/h2-7,9-12,15,25H,8,13-14,16-17H2,1H3.
What are the key properties of N-benzyl-4-(4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl)-N-methylbutanamide?
N-benzyl-4-(4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl)-N-methylbutanamide has a molecular weight of 379.46 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl)-N-methylbutanamide is sourced from PubChem (CID 54721634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).