1-(4-benzylpiperazin-1-yl)-2-phenoxyoctan-1-one

C25H34N2O2 — CID 21472215

IUPAC1-(4-benzylpiperazin-1-yl)-2-phenoxyoctan-1-one
SMILESCCCCCCC(Oc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H34N2O2/c1-2-3-4-11-16-24(29-23-14-9-6-10-15-23)25(28)27-19-17-26(18-20-27)21-22-12-7-5-8-13-22/h5-10,12-15,24H,2-4,11,16-21H2,1H3
InChIKeyUJZNDOZCTIOXLF-UHFFFAOYSA-N
MW394.56 g/mol
LogP4.75
Rot. Bonds10

About 1-(4-benzylpiperazin-1-yl)-2-phenoxyoctan-1-one

1-(4-benzylpiperazin-1-yl)-2-phenoxyoctan-1-one (PubChem CID 21472215) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-phenoxyoctan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-phenoxyoctan-1-one
PubChem CID21472215
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-phenoxyoctan-1-one
SMILESCCCCCCC(Oc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H34N2O2/c1-2-3-4-11-16-24(29-23-14-9-6-10-15-23)25(28)27-19-17-26(18-20-27)21-22-12-7-5-8-13-22/h5-10,12-15,24H,2-4,11,16-21H2,1H3
InChIKeyUJZNDOZCTIOXLF-UHFFFAOYSA-N
XLogP4.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(3,4-dichlorophenoxy)hexan-1-one
CID 21472246
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one
CID 21472286
1-(4-benzylpiperazin-1-yl)-2-(4-ethylphenoxy)butan-1-one
CID 132654804
(2R)-1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 30390452
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
sodium 2-phenoxyoctadecanoate
CID 141463853
potassium 2-phenoxyundecanoate
CID 70350230
ethyl 2-phenoxydecanoate
CID 101000092
2-phenoxyhexadecanethioic S-acid
CID 142789333
1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 17200498
1-benzyl-4-heptylpiperazine
CID 22088087

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-phenoxyoctan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-phenoxyoctan-1-one (CID 21472215) is 1-(4-benzylpiperazin-1-yl)-2-phenoxyoctan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-phenoxyoctan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-phenoxyoctan-1-one is CCCCCCC(Oc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-phenoxyoctan-1-one?
The InChIKey is UJZNDOZCTIOXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-2-3-4-11-16-24(29-23-14-9-6-10-15-23)25(28)27-19-17-26(18-20-27)21-22-12-7-5-8-13-22/h5-10,12-15,24H,2-4,11,16-21H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-phenoxyoctan-1-one?
1-(4-benzylpiperazin-1-yl)-2-phenoxyoctan-1-one has a molecular weight of 394.56 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-phenoxyoctan-1-one is sourced from PubChem (CID 21472215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).