4-[[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-phenylmethyl]amino]benzamide

C20H18N2O5 — CID 162651135

IUPAC4-[[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-phenylmethyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(c2ccccc2)c2oc(CO)cc(=O)c2O)cc1
InChIInChI=1S/C20H18N2O5/c21-20(26)13-6-8-14(9-7-13)22-17(12-4-2-1-3-5-12)19-18(25)16(24)10-15(11-23)27-19/h1-10,17,22-23,25H,11H2,(H2,21,26)
InChIKeyQYJPTMRUOMYRMM-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.14
Rot. Bonds6

About 4-[[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-phenylmethyl]amino]benzamide

4-[[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-phenylmethyl]amino]benzamide (PubChem CID 162651135) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 4-[[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-phenylmethyl]amino]benzamide.

Molecular Properties

Compound Name4-[[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-phenylmethyl]amino]benzamide
PubChem CID162651135
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name4-[[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-phenylmethyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(c2ccccc2)c2oc(CO)cc(=O)c2O)cc1
InChIInChI=1S/C20H18N2O5/c21-20(26)13-6-8-14(9-7-13)22-17(12-4-2-1-3-5-12)19-18(25)16(24)10-15(11-23)27-19/h1-10,17,22-23,25H,11H2,(H2,21,26)
InChIKeyQYJPTMRUOMYRMM-UHFFFAOYSA-N
XLogP2.14
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-phenylmethyl]amino]benzamide?
The IUPAC name of 4-[[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-phenylmethyl]amino]benzamide (CID 162651135) is 4-[[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-phenylmethyl]amino]benzamide.
What is the SMILES notation for 4-[[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-phenylmethyl]amino]benzamide?
The canonical SMILES for 4-[[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-phenylmethyl]amino]benzamide is NC(=O)c1ccc(NC(c2ccccc2)c2oc(CO)cc(=O)c2O)cc1.
What is the InChIKey of 4-[[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-phenylmethyl]amino]benzamide?
The InChIKey is QYJPTMRUOMYRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c21-20(26)13-6-8-14(9-7-13)22-17(12-4-2-1-3-5-12)19-18(25)16(24)10-15(11-23)27-19/h1-10,17,22-23,25H,11H2,(H2,21,26).
What are the key properties of 4-[[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-phenylmethyl]amino]benzamide?
4-[[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-phenylmethyl]amino]benzamide has a molecular weight of 366.37 g/mol, XLogP of 2.14, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-phenylmethyl]amino]benzamide is sourced from PubChem (CID 162651135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).