butyl 2-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetate

C23H29N3O4 — CID 18918470

IUPACbutyl 2-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetate
SMILESCCCCOC(=O)COc1ccc(CC(=O)N2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C23H29N3O4/c1-2-3-16-29-23(28)18-30-21-6-4-19(5-7-21)17-22(27)26-14-12-25(13-15-26)20-8-10-24-11-9-20/h4-11H,2-3,12-18H2,1H3
InChIKeyYFWWOGAYHAXDCC-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.69
Rot. Bonds9

About butyl 2-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetate

butyl 2-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetate (PubChem CID 18918470) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is butyl 2-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetate
PubChem CID18918470
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Namebutyl 2-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetate
SMILESCCCCOC(=O)COc1ccc(CC(=O)N2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C23H29N3O4/c1-2-3-16-29-23(28)18-30-21-6-4-19(5-7-21)17-22(27)26-14-12-25(13-15-26)20-8-10-24-11-9-20/h4-11H,2-3,12-18H2,1H3
InChIKeyYFWWOGAYHAXDCC-UHFFFAOYSA-N
XLogP2.69
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetate with MolForge

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Related Compounds

butyl 2-[4-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]acetate
CID 18918357
4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one
CID 166191715
butyl 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]benzoate
CID 13135953
1-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 113077436
2-[4-[2-(4-butoxyphenyl)acetyl]piperazin-1-yl]benzonitrile
CID 25095501
butyl 2-[4-(hydroxymethyl)phenoxy]acetate
CID 54941444
2-(3,5-dimethylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 9048338
2-(4-ethoxyphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17249493
butyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate
CID 19602691
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-4-ylethanone
CID 110697261
1-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867817
propyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]acetate
CID 14856730

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetate?
The IUPAC name of butyl 2-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetate (CID 18918470) is butyl 2-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetate.
What is the SMILES notation for butyl 2-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetate?
The canonical SMILES for butyl 2-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetate is CCCCOC(=O)COc1ccc(CC(=O)N2CCN(c3ccncc3)CC2)cc1.
What is the InChIKey of butyl 2-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetate?
The InChIKey is YFWWOGAYHAXDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-2-3-16-29-23(28)18-30-21-6-4-19(5-7-21)17-22(27)26-14-12-25(13-15-26)20-8-10-24-11-9-20/h4-11H,2-3,12-18H2,1H3.
What are the key properties of butyl 2-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetate?
butyl 2-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetate has a molecular weight of 411.50 g/mol, XLogP of 2.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetate is sourced from PubChem (CID 18918470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).