2-[[4-[4-(dimethylamino)phenyl]anilino]methyl]-3-ethyl-6-(hydroxymethyl)pyran-4-one

C23H26N2O3 — CID 118146787

IUPAC2-[[4-[4-(dimethylamino)phenyl]anilino]methyl]-3-ethyl-6-(hydroxymethyl)pyran-4-one
SMILESCCc1c(CNc2ccc(-c3ccc(N(C)C)cc3)cc2)oc(CO)cc1=O
InChIInChI=1S/C23H26N2O3/c1-4-21-22(27)13-20(15-26)28-23(21)14-24-18-9-5-16(6-10-18)17-7-11-19(12-8-17)25(2)3/h5-13,24,26H,4,14-15H2,1-3H3
InChIKeyKZACUKDXSINALA-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.04
Rot. Bonds7

About 2-[[4-[4-(dimethylamino)phenyl]anilino]methyl]-3-ethyl-6-(hydroxymethyl)pyran-4-one

2-[[4-[4-(dimethylamino)phenyl]anilino]methyl]-3-ethyl-6-(hydroxymethyl)pyran-4-one (PubChem CID 118146787) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[[4-[4-(dimethylamino)phenyl]anilino]methyl]-3-ethyl-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[[4-[4-(dimethylamino)phenyl]anilino]methyl]-3-ethyl-6-(hydroxymethyl)pyran-4-one
PubChem CID118146787
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name2-[[4-[4-(dimethylamino)phenyl]anilino]methyl]-3-ethyl-6-(hydroxymethyl)pyran-4-one
SMILESCCc1c(CNc2ccc(-c3ccc(N(C)C)cc3)cc2)oc(CO)cc1=O
InChIInChI=1S/C23H26N2O3/c1-4-21-22(27)13-20(15-26)28-23(21)14-24-18-9-5-16(6-10-18)17-7-11-19(12-8-17)25(2)3/h5-13,24,26H,4,14-15H2,1-3H3
InChIKeyKZACUKDXSINALA-UHFFFAOYSA-N
XLogP4.04
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(dimethylamino)phenyl]anilino]methyl]-3-ethyl-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[[4-[4-(dimethylamino)phenyl]anilino]methyl]-3-ethyl-6-(hydroxymethyl)pyran-4-one (CID 118146787) is 2-[[4-[4-(dimethylamino)phenyl]anilino]methyl]-3-ethyl-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[[4-[4-(dimethylamino)phenyl]anilino]methyl]-3-ethyl-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[[4-[4-(dimethylamino)phenyl]anilino]methyl]-3-ethyl-6-(hydroxymethyl)pyran-4-one is CCc1c(CNc2ccc(-c3ccc(N(C)C)cc3)cc2)oc(CO)cc1=O.
What is the InChIKey of 2-[[4-[4-(dimethylamino)phenyl]anilino]methyl]-3-ethyl-6-(hydroxymethyl)pyran-4-one?
The InChIKey is KZACUKDXSINALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-4-21-22(27)13-20(15-26)28-23(21)14-24-18-9-5-16(6-10-18)17-7-11-19(12-8-17)25(2)3/h5-13,24,26H,4,14-15H2,1-3H3.
What are the key properties of 2-[[4-[4-(dimethylamino)phenyl]anilino]methyl]-3-ethyl-6-(hydroxymethyl)pyran-4-one?
2-[[4-[4-(dimethylamino)phenyl]anilino]methyl]-3-ethyl-6-(hydroxymethyl)pyran-4-one has a molecular weight of 378.47 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(dimethylamino)phenyl]anilino]methyl]-3-ethyl-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 118146787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).