2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone

C18H27FN2O2 — CID 110662541

IUPAC2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone
SMILESCOCCCN1C(C)CN(C(=O)Cc2cccc(F)c2)CC1C
InChIInChI=1S/C18H27FN2O2/c1-14-12-20(13-15(2)21(14)8-5-9-23-3)18(22)11-16-6-4-7-17(19)10-16/h4,6-7,10,14-15H,5,8-9,11-13H2,1-3H3
InChIKeyWSQHWDUHGDJUIE-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.33
Rot. Bonds6

About 2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone

2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 110662541) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone
PubChem CID110662541
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Name2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone
SMILESCOCCCN1C(C)CN(C(=O)Cc2cccc(F)c2)CC1C
InChIInChI=1S/C18H27FN2O2/c1-14-12-20(13-15(2)21(14)8-5-9-23-3)18(22)11-16-6-4-7-17(19)10-16/h4,6-7,10,14-15H,5,8-9,11-13H2,1-3H3
InChIKeyWSQHWDUHGDJUIE-UHFFFAOYSA-N
XLogP2.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.33
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-(3-fluorophenyl)-1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]ethanone
CID 110662498
2-(4-fluorophenyl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone
CID 110412995
2-(3-fluorophenyl)-1-[8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
CID 131641109
1-(4-fluorophenyl)-4-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione
CID 110616550
3-(4-fluorophenyl)-1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 110629087
1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone
CID 97377913
3-(4-methoxyphenyl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 110602191
3-(3-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)propan-1-one
CID 110662361
phenyl 4-(3-methoxypropyl)-3,5-dimethylpiperazine-1-carboxylate
CID 110413023
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
methyl 1-[2-(3-fluorophenyl)acetyl]piperidine-3-carboxylate
CID 78919144
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone (CID 110662541) is 2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone is COCCCN1C(C)CN(C(=O)Cc2cccc(F)c2)CC1C.
What is the InChIKey of 2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is WSQHWDUHGDJUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-14-12-20(13-15(2)21(14)8-5-9-23-3)18(22)11-16-6-4-7-17(19)10-16/h4,6-7,10,14-15H,5,8-9,11-13H2,1-3H3.
What are the key properties of 2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone?
2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 322.42 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 110662541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).