4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzamide

C20H18N2O5 — CID 123359285

IUPAC4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzamide
SMILESNC(=O)c1ccc(-c2ccc(NCc3oc(CO)cc(=O)c3O)cc2)cc1
InChIInChI=1S/C20H18N2O5/c21-20(26)14-3-1-12(2-4-14)13-5-7-15(8-6-13)22-10-18-19(25)17(24)9-16(11-23)27-18/h1-9,22-23,25H,10-11H2,(H2,21,26)
InChIKeyPYHOGFUQMBBJQO-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.22
Rot. Bonds6

About 4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzamide

4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzamide (PubChem CID 123359285) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzamide.

Molecular Properties

Compound Name4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzamide
PubChem CID123359285
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzamide
SMILESNC(=O)c1ccc(-c2ccc(NCc3oc(CO)cc(=O)c3O)cc2)cc1
InChIInChI=1S/C20H18N2O5/c21-20(26)14-3-1-12(2-4-14)13-5-7-15(8-6-13)22-10-18-19(25)17(24)9-16(11-23)27-18/h1-9,22-23,25H,10-11H2,(H2,21,26)
InChIKeyPYHOGFUQMBBJQO-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[[3-Hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-phenylmethyl]amino]benzamide
CID 162651135
2-[Anilino-(4-propan-2-ylphenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 162656828
2-[Anilino-(4-methylphenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 162656912
4-[Anilino-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]benzamide
CID 162674995
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
CID 54644512
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
CID 54644513
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
CID 54644514
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
CID 54644515
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
CID 54644516
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
CID 54644517
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
CID 54644518
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
CID 54644519

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzamide?
The IUPAC name of 4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzamide (CID 123359285) is 4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzamide.
What is the SMILES notation for 4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzamide?
The canonical SMILES for 4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzamide is NC(=O)c1ccc(-c2ccc(NCc3oc(CO)cc(=O)c3O)cc2)cc1.
What is the InChIKey of 4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzamide?
The InChIKey is PYHOGFUQMBBJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c21-20(26)14-3-1-12(2-4-14)13-5-7-15(8-6-13)22-10-18-19(25)17(24)9-16(11-23)27-18/h1-9,22-23,25H,10-11H2,(H2,21,26).
What are the key properties of 4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzamide?
4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzamide has a molecular weight of 366.37 g/mol, XLogP of 2.22, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzamide is sourced from PubChem (CID 123359285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).