2-(4-methylpiperazin-1-yl)-1-(4-octylphenyl)ethanone

C21H34N2O — CID 170861609

IUPAC2-(4-methylpiperazin-1-yl)-1-(4-octylphenyl)ethanone
SMILESCCCCCCCCc1ccc(C(=O)CN2CCN(C)CC2)cc1
InChIInChI=1S/C21H34N2O/c1-3-4-5-6-7-8-9-19-10-12-20(13-11-19)21(24)18-23-16-14-22(2)15-17-23/h10-13H,3-9,14-18H2,1-2H3
InChIKeyUYKNXQDQFDKVQX-UHFFFAOYSA-N
MW330.52 g/mol
LogP4.02
Rot. Bonds10

About 2-(4-methylpiperazin-1-yl)-1-(4-octylphenyl)ethanone

2-(4-methylpiperazin-1-yl)-1-(4-octylphenyl)ethanone (PubChem CID 170861609) has the molecular formula C21H34N2O and a molecular weight of 330.52 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-1-(4-octylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-1-(4-octylphenyl)ethanone
PubChem CID170861609
Molecular FormulaC21H34N2O
Molecular Weight330.52 g/mol
Exact Mass330.27
IUPAC Name2-(4-methylpiperazin-1-yl)-1-(4-octylphenyl)ethanone
SMILESCCCCCCCCc1ccc(C(=O)CN2CCN(C)CC2)cc1
InChIInChI=1S/C21H34N2O/c1-3-4-5-6-7-8-9-19-10-12-20(13-11-19)21(24)18-23-16-14-22(2)15-17-23/h10-13H,3-9,14-18H2,1-2H3
InChIKeyUYKNXQDQFDKVQX-UHFFFAOYSA-N
XLogP4.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 54.02
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

2-(4-methylpiperazin-1-yl)-1-[4-(4-pentylphenyl)phenyl]ethanone
CID 170861866
2-(4-methylpiperazin-1-yl)-1-[4-[5-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]pentyl]phenyl]ethanone
CID 170861790
2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone
CID 170861782
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-propylphenyl)ethanone
CID 62024063
1-[4-(butylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170862133
1-(4-propylphenyl)-2-pyrrolidin-1-ylethanone
CID 43219358
1-(4-hexylphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one
CID 82050299
2-morpholin-4-yl-1-(4-propylphenyl)ethanone
CID 43219458
2-bromo-1-(4-octylphenyl)ethanone
CID 11301375
2-[4-(4-octylphenyl)piperazin-1-yl]acetic acid
CID 46199361
2-ethylsulfanyl-1-(4-hexylphenyl)ethanone
CID 82050314
1-(4-methoxyphenyl)-2-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]ethanone
CID 170862014

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-1-(4-octylphenyl)ethanone?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-1-(4-octylphenyl)ethanone (CID 170861609) is 2-(4-methylpiperazin-1-yl)-1-(4-octylphenyl)ethanone.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-1-(4-octylphenyl)ethanone?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-1-(4-octylphenyl)ethanone is CCCCCCCCc1ccc(C(=O)CN2CCN(C)CC2)cc1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-1-(4-octylphenyl)ethanone?
The InChIKey is UYKNXQDQFDKVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O/c1-3-4-5-6-7-8-9-19-10-12-20(13-11-19)21(24)18-23-16-14-22(2)15-17-23/h10-13H,3-9,14-18H2,1-2H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-1-(4-octylphenyl)ethanone?
2-(4-methylpiperazin-1-yl)-1-(4-octylphenyl)ethanone has a molecular weight of 330.52 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-1-(4-octylphenyl)ethanone is sourced from PubChem (CID 170861609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).