1-[6-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]-3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-one

C20H23N3O4 — CID 87170943

IUPAC1-[6-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]-3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-one
SMILESC/C(=N\OCCC(=O)c1cccc(C2(C)OCCO2)n1)c1cccc(C)n1
InChIInChI=1S/C20H23N3O4/c1-14-6-4-7-16(21-14)15(2)23-27-11-10-18(24)17-8-5-9-19(22-17)20(3)25-12-13-26-20/h4-9H,10-13H2,1-3H3/b23-15+
InChIKeyAHSBBPFBMALPRE-HZHRSRAPSA-N
MW369.42 g/mol
LogP3.02
Rot. Bonds7

About 1-[6-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]-3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-one

1-[6-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]-3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-one (PubChem CID 87170943) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-[6-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]-3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-one.

Molecular Properties

Compound Name1-[6-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]-3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-one
PubChem CID87170943
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name1-[6-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]-3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-one
SMILESC/C(=N\OCCC(=O)c1cccc(C2(C)OCCO2)n1)c1cccc(C)n1
InChIInChI=1S/C20H23N3O4/c1-14-6-4-7-16(21-14)15(2)23-27-11-10-18(24)17-8-5-9-19(22-17)20(3)25-12-13-26-20/h4-9H,10-13H2,1-3H3/b23-15+
InChIKeyAHSBBPFBMALPRE-HZHRSRAPSA-N
XLogP3.02
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]-3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-one?
The IUPAC name of 1-[6-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]-3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-one (CID 87170943) is 1-[6-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]-3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-one.
What is the SMILES notation for 1-[6-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]-3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-one?
The canonical SMILES for 1-[6-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]-3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-one is C/C(=N\OCCC(=O)c1cccc(C2(C)OCCO2)n1)c1cccc(C)n1.
What is the InChIKey of 1-[6-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]-3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-one?
The InChIKey is AHSBBPFBMALPRE-HZHRSRAPSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-14-6-4-7-16(21-14)15(2)23-27-11-10-18(24)17-8-5-9-19(22-17)20(3)25-12-13-26-20/h4-9H,10-13H2,1-3H3/b23-15+.
What are the key properties of 1-[6-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]-3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-one?
1-[6-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]-3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-one has a molecular weight of 369.42 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]-3-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxypropan-1-one is sourced from PubChem (CID 87170943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).