1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one

C24H30N2O3 — CID 108536250

IUPAC1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
SMILESCc1ccc(CCC(=O)N2CCN(C(=O)CCCOc3ccccc3)CC2)cc1
InChIInChI=1S/C24H30N2O3/c1-20-9-11-21(12-10-20)13-14-24(28)26-17-15-25(16-18-26)23(27)8-5-19-29-22-6-3-2-4-7-22/h2-4,6-7,9-12H,5,8,13-19H2,1H3
InChIKeyFMXHDCIXWNASCO-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.46
Rot. Bonds8

About 1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one

1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one (PubChem CID 108536250) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
PubChem CID108536250
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
SMILESCc1ccc(CCC(=O)N2CCN(C(=O)CCCOc3ccccc3)CC2)cc1
InChIInChI=1S/C24H30N2O3/c1-20-9-11-21(12-10-20)13-14-24(28)26-17-15-25(16-18-26)23(27)8-5-19-29-22-6-3-2-4-7-22/h2-4,6-7,9-12H,5,8,13-19H2,1H3
InChIKeyFMXHDCIXWNASCO-UHFFFAOYSA-N
XLogP3.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.46
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

4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
4-(4-tert-butylphenoxy)-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546967
1-(4-benzoylpiperazin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 18121411
1-(4-benzylpiperidin-1-yl)-4-(4-methylphenoxy)butan-1-one
CID 124749146
1-[4-(4-methylphenyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 113075303
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
4-(4-methylphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39257144
1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110638149
3-(4-methylphenyl)-N-(3-phenoxypropyl)propanamide
CID 10803968
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108533625

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one (CID 108536250) is 1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one is Cc1ccc(CCC(=O)N2CCN(C(=O)CCCOc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one?
The InChIKey is FMXHDCIXWNASCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-20-9-11-21(12-10-20)13-14-24(28)26-17-15-25(16-18-26)23(27)8-5-19-29-22-6-3-2-4-7-22/h2-4,6-7,9-12H,5,8,13-19H2,1H3.
What are the key properties of 1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one?
1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one has a molecular weight of 394.52 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 108536250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).