2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone

C21H26N2O3 — CID 113077730

IUPAC2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone
SMILESCC(C)Oc1ccc(N2CCN(C(=O)COc3ccccc3)CC2)cc1
InChIInChI=1S/C21H26N2O3/c1-17(2)26-20-10-8-18(9-11-20)22-12-14-23(15-13-22)21(24)16-25-19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3
InChIKeyIWGUORUQJCJAAS-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.20
Rot. Bonds6

About 2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone

2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone (PubChem CID 113077730) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone
PubChem CID113077730
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone
SMILESCC(C)Oc1ccc(N2CCN(C(=O)COc3ccccc3)CC2)cc1
InChIInChI=1S/C21H26N2O3/c1-17(2)26-20-10-8-18(9-11-20)22-12-14-23(15-13-22)21(24)16-25-19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3
InChIKeyIWGUORUQJCJAAS-UHFFFAOYSA-N
XLogP3.20
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-phenoxy-1-[4-(4-phenoxyphenyl)piperazin-1-yl]ethanone
CID 113079212
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 8866833
1-[4-(4-ethylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 113075907
1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]-2-phenoxyethanone
CID 113079057
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzaldehyde
CID 2215551
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 55756147
4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 41140882
2-(4-hydroxyphenoxy)-1-[4-(2-phenoxyacetyl)piperazin-1-yl]propan-1-one
CID 108534685
2-(3-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 56698277
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 126149902
N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-phenoxyacetamide
CID 17335308

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone (CID 113077730) is 2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone is CC(C)Oc1ccc(N2CCN(C(=O)COc3ccccc3)CC2)cc1.
What is the InChIKey of 2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is IWGUORUQJCJAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-17(2)26-20-10-8-18(9-11-20)22-12-14-23(15-13-22)21(24)16-25-19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3.
What are the key properties of 2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone?
2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 354.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 113077730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).