1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one

C24H30N2O5 — CID 108536249

IUPAC1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one
SMILESCCOc1ccc(OCC(=O)N2CCN(C(=O)CCCOc3ccccc3)CC2)cc1
InChIInChI=1S/C24H30N2O5/c1-2-29-21-10-12-22(13-11-21)31-19-24(28)26-16-14-25(15-17-26)23(27)9-6-18-30-20-7-4-3-5-8-20/h3-5,7-8,10-13H,2,6,9,14-19H2,1H3
InChIKeyYOIAWALJOMURRR-UHFFFAOYSA-N
MW426.51 g/mol
LogP2.99
Rot. Bonds10

About 1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one

1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one (PubChem CID 108536249) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is 1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one
PubChem CID108536249
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one
SMILESCCOc1ccc(OCC(=O)N2CCN(C(=O)CCCOc3ccccc3)CC2)cc1
InChIInChI=1S/C24H30N2O5/c1-2-29-21-10-12-22(13-11-21)31-19-24(28)26-16-14-25(15-17-26)23(27)9-6-18-30-20-7-4-3-5-8-20/h3-5,7-8,10-13H,2,6,9,14-19H2,1H3
InChIKeyYOIAWALJOMURRR-UHFFFAOYSA-N
XLogP2.99
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547509
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546992
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546612
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
butyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate
CID 108569114
4-phenoxy-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 108535966
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 39161575

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one (CID 108536249) is 1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one is CCOc1ccc(OCC(=O)N2CCN(C(=O)CCCOc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one?
The InChIKey is YOIAWALJOMURRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-2-29-21-10-12-22(13-11-21)31-19-24(28)26-16-14-25(15-17-26)23(27)9-6-18-30-20-7-4-3-5-8-20/h3-5,7-8,10-13H,2,6,9,14-19H2,1H3.
What are the key properties of 1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one?
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one has a molecular weight of 426.51 g/mol, XLogP of 2.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 108536249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).