2-[2-[4-(2-aminoethoxy)phenyl]ethynyl]-6-(1,4-dioxan-2-ylmethoxy)-3-methyl-1H-pyridin-4-one

C21H24N2O5 — CID 176645115

IUPAC2-[2-[4-(2-aminoethoxy)phenyl]ethynyl]-6-(1,4-dioxan-2-ylmethoxy)-3-methyl-1H-pyridin-4-one
SMILESCc1c(C#Cc2ccc(OCCN)cc2)[nH]c(OCC2COCCO2)cc1=O
InChIInChI=1S/C21H24N2O5/c1-15-19(7-4-16-2-5-17(6-3-16)26-9-8-22)23-21(12-20(15)24)28-14-18-13-25-10-11-27-18/h2-3,5-6,12,18H,8-11,13-14,22H2,1H3,(H,23,24)
InChIKeyQJFQXORNKYIPMH-UHFFFAOYSA-N
MW384.43 g/mol
LogP1.21
Rot. Bonds6

About 2-[2-[4-(2-aminoethoxy)phenyl]ethynyl]-6-(1,4-dioxan-2-ylmethoxy)-3-methyl-1H-pyridin-4-one

2-[2-[4-(2-aminoethoxy)phenyl]ethynyl]-6-(1,4-dioxan-2-ylmethoxy)-3-methyl-1H-pyridin-4-one (PubChem CID 176645115) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-[2-[4-(2-aminoethoxy)phenyl]ethynyl]-6-(1,4-dioxan-2-ylmethoxy)-3-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[2-[4-(2-aminoethoxy)phenyl]ethynyl]-6-(1,4-dioxan-2-ylmethoxy)-3-methyl-1H-pyridin-4-one
PubChem CID176645115
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name2-[2-[4-(2-aminoethoxy)phenyl]ethynyl]-6-(1,4-dioxan-2-ylmethoxy)-3-methyl-1H-pyridin-4-one
SMILESCc1c(C#Cc2ccc(OCCN)cc2)[nH]c(OCC2COCCO2)cc1=O
InChIInChI=1S/C21H24N2O5/c1-15-19(7-4-16-2-5-17(6-3-16)26-9-8-22)23-21(12-20(15)24)28-14-18-13-25-10-11-27-18/h2-3,5-6,12,18H,8-11,13-14,22H2,1H3,(H,23,24)
InChIKeyQJFQXORNKYIPMH-UHFFFAOYSA-N
XLogP1.21
TPSA95.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-aminoethoxy)phenyl]ethynyl]-6-(1,4-dioxan-2-ylmethoxy)-3-methyl-1H-pyridin-4-one?
The IUPAC name of 2-[2-[4-(2-aminoethoxy)phenyl]ethynyl]-6-(1,4-dioxan-2-ylmethoxy)-3-methyl-1H-pyridin-4-one (CID 176645115) is 2-[2-[4-(2-aminoethoxy)phenyl]ethynyl]-6-(1,4-dioxan-2-ylmethoxy)-3-methyl-1H-pyridin-4-one.
What is the SMILES notation for 2-[2-[4-(2-aminoethoxy)phenyl]ethynyl]-6-(1,4-dioxan-2-ylmethoxy)-3-methyl-1H-pyridin-4-one?
The canonical SMILES for 2-[2-[4-(2-aminoethoxy)phenyl]ethynyl]-6-(1,4-dioxan-2-ylmethoxy)-3-methyl-1H-pyridin-4-one is Cc1c(C#Cc2ccc(OCCN)cc2)[nH]c(OCC2COCCO2)cc1=O.
What is the InChIKey of 2-[2-[4-(2-aminoethoxy)phenyl]ethynyl]-6-(1,4-dioxan-2-ylmethoxy)-3-methyl-1H-pyridin-4-one?
The InChIKey is QJFQXORNKYIPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-15-19(7-4-16-2-5-17(6-3-16)26-9-8-22)23-21(12-20(15)24)28-14-18-13-25-10-11-27-18/h2-3,5-6,12,18H,8-11,13-14,22H2,1H3,(H,23,24).
What are the key properties of 2-[2-[4-(2-aminoethoxy)phenyl]ethynyl]-6-(1,4-dioxan-2-ylmethoxy)-3-methyl-1H-pyridin-4-one?
2-[2-[4-(2-aminoethoxy)phenyl]ethynyl]-6-(1,4-dioxan-2-ylmethoxy)-3-methyl-1H-pyridin-4-one has a molecular weight of 384.43 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-aminoethoxy)phenyl]ethynyl]-6-(1,4-dioxan-2-ylmethoxy)-3-methyl-1H-pyridin-4-one is sourced from PubChem (CID 176645115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).