1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone

C21H26N2O — CID 59546040

IUPAC1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CCc3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C21H26N2O/c1-17-3-5-19(6-4-17)7-8-20-9-11-21(12-10-20)23-15-13-22(14-16-23)18(2)24/h3-6,9-12H,7-8,13-16H2,1-2H3
InChIKeyQQHGWNHYIAINBH-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.45
Rot. Bonds4

About 1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 59546040) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone
PubChem CID59546040
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CCc3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C21H26N2O/c1-17-3-5-19(6-4-17)7-8-20-9-11-21(12-10-20)23-15-13-22(14-16-23)18(2)24/h3-6,9-12H,7-8,13-16H2,1-2H3
InChIKeyQQHGWNHYIAINBH-UHFFFAOYSA-N
XLogP3.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(4-methylphenyl)propanamide
CID 110615118
2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid
CID 135263317
1-[4-[4-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone
CID 43280986
1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone
CID 70827633
ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 177161968
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 1132517
1-[4-[6-[2-[4-(aminomethyl)phenyl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone
CID 58181336
1-[4-[4-[(cyclopropylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 43280982
3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(carboxyamino)propanoic acid
CID 170451593
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone
CID 20590526
sodium 2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoacetate
CID 23669413

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone (CID 59546040) is 1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(CCc3ccc(C)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is QQHGWNHYIAINBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-17-3-5-19(6-4-17)7-8-20-9-11-21(12-10-20)23-15-13-22(14-16-23)18(2)24/h3-6,9-12H,7-8,13-16H2,1-2H3.
What are the key properties of 1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 322.45 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 59546040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).