1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone

C20H23FN2O — CID 113075538

IUPAC1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
SMILESCc1ccc(N2CCN(C(=O)Cc3cccc(F)c3)CC2)cc1C
InChIInChI=1S/C20H23FN2O/c1-15-6-7-19(12-16(15)2)22-8-10-23(11-9-22)20(24)14-17-4-3-5-18(21)13-17/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyRWJLPSNJQYZGKS-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.33
Rot. Bonds3

About 1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone

1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone (PubChem CID 113075538) has the molecular formula C20H23FN2O and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
PubChem CID113075538
Molecular FormulaC20H23FN2O
Molecular Weight326.42 g/mol
Exact Mass326.18
IUPAC Name1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
SMILESCc1ccc(N2CCN(C(=O)Cc3cccc(F)c3)CC2)cc1C
InChIInChI=1S/C20H23FN2O/c1-15-6-7-19(12-16(15)2)22-8-10-23(11-9-22)20(24)14-17-4-3-5-18(21)13-17/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyRWJLPSNJQYZGKS-UHFFFAOYSA-N
XLogP3.33
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.33
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

1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 113075520
2-(3-fluorophenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372637
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
1-[4-(2,6-difluorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113081269
1-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 113081387
1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113076805
2-(3-fluorophenyl)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone
CID 53033532
2-(3-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 26534618
2-(3-fluorophenyl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 112994419
4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 113111648
2-(3,4-dimethylphenyl)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110808116
3-(3-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110670217

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone (CID 113075538) is 1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone is Cc1ccc(N2CCN(C(=O)Cc3cccc(F)c3)CC2)cc1C.
What is the InChIKey of 1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone?
The InChIKey is RWJLPSNJQYZGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O/c1-15-6-7-19(12-16(15)2)22-8-10-23(11-9-22)20(24)14-17-4-3-5-18(21)13-17/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of 1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone?
1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone has a molecular weight of 326.42 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 113075538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).