4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzamide

C25H30N2O6 — CID 121451898

IUPAC4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzamide
SMILESCC(=O)c1ccc(C(N)=O)cc1Oc1ccc(N2CC(OCCOC3CCCCO3)C2)cc1
InChIInChI=1S/C25H30N2O6/c1-17(28)22-10-5-18(25(26)29)14-23(22)33-20-8-6-19(7-9-20)27-15-21(16-27)30-12-13-32-24-4-2-3-11-31-24/h5-10,14,21,24H,2-4,11-13,15-16H2,1H3,(H2,26,29)
InChIKeyZQPTXKJPHVJJBT-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.53
Rot. Bonds10

About 4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzamide

4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzamide (PubChem CID 121451898) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is 4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzamide.

Molecular Properties

Compound Name4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzamide
PubChem CID121451898
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzamide
SMILESCC(=O)c1ccc(C(N)=O)cc1Oc1ccc(N2CC(OCCOC3CCCCO3)C2)cc1
InChIInChI=1S/C25H30N2O6/c1-17(28)22-10-5-18(25(26)29)14-23(22)33-20-8-6-19(7-9-20)27-15-21(16-27)30-12-13-32-24-4-2-3-11-31-24/h5-10,14,21,24H,2-4,11-13,15-16H2,1H3,(H2,26,29)
InChIKeyZQPTXKJPHVJJBT-UHFFFAOYSA-N
XLogP3.53
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile
CID 121451836
3-[2-(oxan-2-yloxy)ethoxy]-1-phenylazetidine
CID 121451893
4-[1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]benzimidazol-5-yl]benzamide
CID 71236876
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
3-(oxan-2-yloxymethyl)benzamide
CID 139882771
1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone
CID 121005777
2-(oxan-2-yloxy)ethyl carbamate
CID 22442425
3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal
CID 137354800
1-[2-(4-methylpiperazin-1-yl)-4-[(2R)-oxan-2-yl]oxyphenyl]ethanone
CID 129391965
methyl 4-methylbenzoate;1-(4-methylphenyl)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propane-1,3-dione;1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
CID 159447558
[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]phenyl]-phenylmethanone
CID 165391674
1-[5-(oxan-2-yloxy)-2-prop-2-enoxyphenyl]ethanone
CID 12566051

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzamide?
The IUPAC name of 4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzamide (CID 121451898) is 4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzamide.
What is the SMILES notation for 4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzamide?
The canonical SMILES for 4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzamide is CC(=O)c1ccc(C(N)=O)cc1Oc1ccc(N2CC(OCCOC3CCCCO3)C2)cc1.
What is the InChIKey of 4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzamide?
The InChIKey is ZQPTXKJPHVJJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-17(28)22-10-5-18(25(26)29)14-23(22)33-20-8-6-19(7-9-20)27-15-21(16-27)30-12-13-32-24-4-2-3-11-31-24/h5-10,14,21,24H,2-4,11-13,15-16H2,1H3,(H2,26,29).
What are the key properties of 4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzamide?
4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzamide has a molecular weight of 454.52 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzamide is sourced from PubChem (CID 121451898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).