2-[3-(3-methylbutoxy)phenoxy]-N-pyridin-4-ylacetamide

C18H22N2O3 — CID 2323706

IUPAC2-[3-(3-methylbutoxy)phenoxy]-N-pyridin-4-ylacetamide
SMILESCC(C)CCOc1cccc(OCC(=O)Nc2ccncc2)c1
InChIInChI=1S/C18H22N2O3/c1-14(2)8-11-22-16-4-3-5-17(12-16)23-13-18(21)20-15-6-9-19-10-7-15/h3-7,9-10,12,14H,8,11,13H2,1-2H3,(H,19,20,21)
InChIKeyDSDCOHBWUUJUSR-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.52
Rot. Bonds8

About 2-[3-(3-methylbutoxy)phenoxy]-N-pyridin-4-ylacetamide

2-[3-(3-methylbutoxy)phenoxy]-N-pyridin-4-ylacetamide (PubChem CID 2323706) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[3-(3-methylbutoxy)phenoxy]-N-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-[3-(3-methylbutoxy)phenoxy]-N-pyridin-4-ylacetamide
PubChem CID2323706
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name2-[3-(3-methylbutoxy)phenoxy]-N-pyridin-4-ylacetamide
SMILESCC(C)CCOc1cccc(OCC(=O)Nc2ccncc2)c1
InChIInChI=1S/C18H22N2O3/c1-14(2)8-11-22-16-4-3-5-17(12-16)23-13-18(21)20-15-6-9-19-10-7-15/h3-7,9-10,12,14H,8,11,13H2,1-2H3,(H,19,20,21)
InChIKeyDSDCOHBWUUJUSR-UHFFFAOYSA-N
XLogP3.52
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylbutoxy)phenoxy]-N-pyridin-4-ylacetamide?
The IUPAC name of 2-[3-(3-methylbutoxy)phenoxy]-N-pyridin-4-ylacetamide (CID 2323706) is 2-[3-(3-methylbutoxy)phenoxy]-N-pyridin-4-ylacetamide.
What is the SMILES notation for 2-[3-(3-methylbutoxy)phenoxy]-N-pyridin-4-ylacetamide?
The canonical SMILES for 2-[3-(3-methylbutoxy)phenoxy]-N-pyridin-4-ylacetamide is CC(C)CCOc1cccc(OCC(=O)Nc2ccncc2)c1.
What is the InChIKey of 2-[3-(3-methylbutoxy)phenoxy]-N-pyridin-4-ylacetamide?
The InChIKey is DSDCOHBWUUJUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-14(2)8-11-22-16-4-3-5-17(12-16)23-13-18(21)20-15-6-9-19-10-7-15/h3-7,9-10,12,14H,8,11,13H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[3-(3-methylbutoxy)phenoxy]-N-pyridin-4-ylacetamide?
2-[3-(3-methylbutoxy)phenoxy]-N-pyridin-4-ylacetamide has a molecular weight of 314.39 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylbutoxy)phenoxy]-N-pyridin-4-ylacetamide is sourced from PubChem (CID 2323706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).