2-[(benzylamino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C20H19NO4 — CID 162651886

IUPAC2-[(benzylamino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C(NCc2ccccc2)c2ccccc2)c1O
InChIInChI=1S/C20H19NO4/c22-13-16-11-17(23)19(24)20(25-16)18(15-9-5-2-6-10-15)21-12-14-7-3-1-4-8-14/h1-11,18,21-22,24H,12-13H2
InChIKeyIRIUOECDNLEFRM-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.72
Rot. Bonds6

About 2-[(benzylamino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-[(benzylamino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 162651886) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[(benzylamino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[(benzylamino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID162651886
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name2-[(benzylamino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C(NCc2ccccc2)c2ccccc2)c1O
InChIInChI=1S/C20H19NO4/c22-13-16-11-17(23)19(24)20(25-16)18(15-9-5-2-6-10-15)21-12-14-7-3-1-4-8-14/h1-11,18,21-22,24H,12-13H2
InChIKeyIRIUOECDNLEFRM-UHFFFAOYSA-N
XLogP2.72
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(benzylamino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[(benzylamino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 162651886) is 2-[(benzylamino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[(benzylamino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[(benzylamino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is O=c1cc(CO)oc(C(NCc2ccccc2)c2ccccc2)c1O.
What is the InChIKey of 2-[(benzylamino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is IRIUOECDNLEFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c22-13-16-11-17(23)19(24)20(25-16)18(15-9-5-2-6-10-15)21-12-14-7-3-1-4-8-14/h1-11,18,21-22,24H,12-13H2.
What are the key properties of 2-[(benzylamino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[(benzylamino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 337.38 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(benzylamino)-phenylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 162651886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).