3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one

C19H28N2O3 — CID 110800810

IUPAC3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)CCCOc2ccccc2)CC1
InChIInChI=1S/C19H28N2O3/c1-16(2)15-19(23)21-12-10-20(11-13-21)18(22)9-6-14-24-17-7-4-3-5-8-17/h3-5,7-8,16H,6,9-15H2,1-2H3
InChIKeyKCVPBZPCLDXKII-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.56
Rot. Bonds7

About 3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one

3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one (PubChem CID 110800810) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
PubChem CID110800810
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)CCCOc2ccccc2)CC1
InChIInChI=1S/C19H28N2O3/c1-16(2)15-19(23)21-12-10-20(11-13-21)18(22)9-6-14-24-17-7-4-3-5-8-17/h3-5,7-8,16H,6,9-15H2,1-2H3
InChIKeyKCVPBZPCLDXKII-UHFFFAOYSA-N
XLogP2.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.56
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-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 108544354
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 2944402
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536249
1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 95348965
2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547004
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 39161575
1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536250
butyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate
CID 108569114
1-[4-[2-(4-chlorophenoxy)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108535916
1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one
CID 84579262

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one (CID 110800810) is 3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one is CC(C)CC(=O)N1CCN(C(=O)CCCOc2ccccc2)CC1.
What is the InChIKey of 3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one?
The InChIKey is KCVPBZPCLDXKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-16(2)15-19(23)21-12-10-20(11-13-21)18(22)9-6-14-24-17-7-4-3-5-8-17/h3-5,7-8,16H,6,9-15H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one?
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one has a molecular weight of 332.44 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110800810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).