2-(4-phenylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one

C25H27N3O2 — CID 55606778

IUPAC2-(4-phenylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCC(Oc1ccc(-c2ccccc2)cc1)C(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C25H27N3O2/c1-20(30-24-9-7-23(8-10-24)22-5-3-2-4-6-22)25(29)28-17-15-27(16-18-28)19-21-11-13-26-14-12-21/h2-14,20H,15-19H2,1H3
InChIKeyOEWSZZWCDCTGBL-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.86
Rot. Bonds6

About 2-(4-phenylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one

2-(4-phenylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one (PubChem CID 55606778) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-(4-phenylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-phenylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
PubChem CID55606778
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name2-(4-phenylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCC(Oc1ccc(-c2ccccc2)cc1)C(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C25H27N3O2/c1-20(30-24-9-7-23(8-10-24)22-5-3-2-4-6-22)25(29)28-17-15-27(16-18-28)19-21-11-13-26-14-12-21/h2-14,20H,15-19H2,1H3
InChIKeyOEWSZZWCDCTGBL-UHFFFAOYSA-N
XLogP3.86
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 17200498
2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981282
2-(4-phenylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 17249391
7-[1-oxo-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-2-yl]oxychromen-2-one
CID 171388634
(2S)-1-morpholin-4-yl-2-(4-phenylphenoxy)propan-1-one
CID 734825
N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-4-phenylbenzamide
CID 35857881
1-(4-hydroxypiperidin-1-yl)-2-(4-phenylphenoxy)propan-1-one
CID 110888002
N-(2,6-dimethylphenyl)-2-[4-[2-(4-phenylphenoxy)propanoyl]piperazin-1-yl]acetamide
CID 46407772
1-morpholin-4-yl-2-[4-[2-(4-phenylphenoxy)propanoyl]piperazin-1-yl]ethane-1,2-dione
CID 55607691
1-(4-aminopiperidin-1-yl)-2-(4-phenylphenoxy)propan-1-one
CID 119376748
(2R)-1-(4-benzylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)propan-1-one
CID 92679201
5-amino-2-methyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pentan-1-one
CID 104684308

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-phenylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one (CID 55606778) is 2-(4-phenylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-phenylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-phenylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one is CC(Oc1ccc(-c2ccccc2)cc1)C(=O)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 2-(4-phenylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one?
The InChIKey is OEWSZZWCDCTGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-20(30-24-9-7-23(8-10-24)22-5-3-2-4-6-22)25(29)28-17-15-27(16-18-28)19-21-11-13-26-14-12-21/h2-14,20H,15-19H2,1H3.
What are the key properties of 2-(4-phenylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one?
2-(4-phenylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one has a molecular weight of 401.51 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55606778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).