1-(4-benzyl-3-methylpiperazin-1-yl)-4-phenoxybutan-1-one

C22H28N2O2 — CID 110657807

IUPAC1-(4-benzyl-3-methylpiperazin-1-yl)-4-phenoxybutan-1-one
SMILESCC1CN(C(=O)CCCOc2ccccc2)CCN1Cc1ccccc1
InChIInChI=1S/C22H28N2O2/c1-19-17-24(15-14-23(19)18-20-9-4-2-5-10-20)22(25)13-8-16-26-21-11-6-3-7-12-21/h2-7,9-12,19H,8,13-18H2,1H3
InChIKeyQDAHUUCMPJSRHM-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.58
Rot. Bonds7

About 1-(4-benzyl-3-methylpiperazin-1-yl)-4-phenoxybutan-1-one

1-(4-benzyl-3-methylpiperazin-1-yl)-4-phenoxybutan-1-one (PubChem CID 110657807) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-(4-benzyl-3-methylpiperazin-1-yl)-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-(4-benzyl-3-methylpiperazin-1-yl)-4-phenoxybutan-1-one
PubChem CID110657807
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name1-(4-benzyl-3-methylpiperazin-1-yl)-4-phenoxybutan-1-one
SMILESCC1CN(C(=O)CCCOc2ccccc2)CCN1Cc1ccccc1
InChIInChI=1S/C22H28N2O2/c1-19-17-24(15-14-23(19)18-20-9-4-2-5-10-20)22(25)13-8-16-26-21-11-6-3-7-12-21/h2-7,9-12,19H,8,13-18H2,1H3
InChIKeyQDAHUUCMPJSRHM-UHFFFAOYSA-N
XLogP3.58
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.58
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-benzyl-3-methylpiperazin-1-yl)octadecan-1-one
CID 68996989
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one
CID 27473703
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
4-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)butan-1-one
CID 119897008
N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-phenoxybutanamide
CID 55708491
4-benzyl-N-tert-butyl-3-methylpiperazine-1-carboxamide
CID 70933120
1-(4-cyclopentylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 110741288
(4-benzyl-3-methylpiperazin-1-yl)-cyclobutylmethanone
CID 110657856
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-phenoxypropan-1-one
CID 70786179
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810
1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536250

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-3-methylpiperazin-1-yl)-4-phenoxybutan-1-one?
The IUPAC name of 1-(4-benzyl-3-methylpiperazin-1-yl)-4-phenoxybutan-1-one (CID 110657807) is 1-(4-benzyl-3-methylpiperazin-1-yl)-4-phenoxybutan-1-one.
What is the SMILES notation for 1-(4-benzyl-3-methylpiperazin-1-yl)-4-phenoxybutan-1-one?
The canonical SMILES for 1-(4-benzyl-3-methylpiperazin-1-yl)-4-phenoxybutan-1-one is CC1CN(C(=O)CCCOc2ccccc2)CCN1Cc1ccccc1.
What is the InChIKey of 1-(4-benzyl-3-methylpiperazin-1-yl)-4-phenoxybutan-1-one?
The InChIKey is QDAHUUCMPJSRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-19-17-24(15-14-23(19)18-20-9-4-2-5-10-20)22(25)13-8-16-26-21-11-6-3-7-12-21/h2-7,9-12,19H,8,13-18H2,1H3.
What are the key properties of 1-(4-benzyl-3-methylpiperazin-1-yl)-4-phenoxybutan-1-one?
1-(4-benzyl-3-methylpiperazin-1-yl)-4-phenoxybutan-1-one has a molecular weight of 352.48 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-3-methylpiperazin-1-yl)-4-phenoxybutan-1-one is sourced from PubChem (CID 110657807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).