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

C31H54N2O2 — CID 170861782

IUPAC2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)CN2CCN(C)CC2)cc1
InChIInChI=1S/C31H54N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-35-30-21-19-29(20-22-30)31(34)28-33-25-23-32(2)24-26-33/h19-22H,3-18,23-28H2,1-2H3
InChIKeyYMOWYNGCRAUEFB-UHFFFAOYSA-N
MW486.79 g/mol
LogP7.76
Rot. Bonds21

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

2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone (PubChem CID 170861782) has the molecular formula C31H54N2O2 and a molecular weight of 486.79 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone
PubChem CID170861782
Molecular FormulaC31H54N2O2
Molecular Weight486.79 g/mol
Exact Mass486.42
IUPAC Name2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)CN2CCN(C)CC2)cc1
InChIInChI=1S/C31H54N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-35-30-21-19-29(20-22-30)31(34)28-33-25-23-32(2)24-26-33/h19-22H,3-18,23-28H2,1-2H3
InChIKeyYMOWYNGCRAUEFB-UHFFFAOYSA-N
XLogP7.76
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.79
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-decoxy-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]benzamide
CID 170861981
1-(4-methylpiperazin-1-yl)-4-(4-pentoxyphenyl)butane-1,4-dione
CID 112759546
1-methyl-4-[(4-pentoxyphenyl)methyl]piperazine
CID 112798089
2-(4-methylpiperazin-1-yl)-1-[4-[5-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]pentyl]phenyl]ethanone
CID 170861790
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251
2-bromo-1-(4-decoxyphenyl)ethanone
CID 13435454
1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine
CID 170862537
ethane;4-octoxybenzoic acid
CID 144740890
3-(4-hexoxyphenyl)-3-oxopropanoic acid
CID 170886905
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone (CID 170861782) is 2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone is CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)CN2CCN(C)CC2)cc1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone?
The InChIKey is YMOWYNGCRAUEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-35-30-21-19-29(20-22-30)31(34)28-33-25-23-32(2)24-26-33/h19-22H,3-18,23-28H2,1-2H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone?
2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone has a molecular weight of 486.79 g/mol, XLogP of 7.76, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone is sourced from PubChem (CID 170861782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).