1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-(4-fluorophenyl)butan-1-one

C19H29FN2O — CID 110308630

IUPAC1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-(4-fluorophenyl)butan-1-one
SMILESCC(C)(C)CN1CCN(C(=O)CCCc2ccc(F)cc2)CC1
InChIInChI=1S/C19H29FN2O/c1-19(2,3)15-21-11-13-22(14-12-21)18(23)6-4-5-16-7-9-17(20)10-8-16/h7-10H,4-6,11-15H2,1-3H3
InChIKeyVQMWAHFMCYPESP-UHFFFAOYSA-N
MW320.45 g/mol
LogP3.34
Rot. Bonds5

About 1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-(4-fluorophenyl)butan-1-one

1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-(4-fluorophenyl)butan-1-one (PubChem CID 110308630) has the molecular formula C19H29FN2O and a molecular weight of 320.45 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-(4-fluorophenyl)butan-1-one
PubChem CID110308630
Molecular FormulaC19H29FN2O
Molecular Weight320.45 g/mol
Exact Mass320.23
IUPAC Name1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-(4-fluorophenyl)butan-1-one
SMILESCC(C)(C)CN1CCN(C(=O)CCCc2ccc(F)cc2)CC1
InChIInChI=1S/C19H29FN2O/c1-19(2,3)15-21-11-13-22(14-12-21)18(23)6-4-5-16-7-9-17(20)10-8-16/h7-10H,4-6,11-15H2,1-3H3
InChIKeyVQMWAHFMCYPESP-UHFFFAOYSA-N
XLogP3.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate
CID 110312062
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]pentan-1-one
CID 110290585
1-[4-[3-(4-fluorophenyl)propyl]piperazin-1-yl]butan-1-one
CID 110413582
4-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one
CID 82486693
2-(4-fluorophenyl)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone
CID 63239769
1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
CID 82091540
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 60539533
1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
CID 118791784
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one
CID 110629304
4-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]butanamide
CID 110605887
5-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297793

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-(4-fluorophenyl)butan-1-one?
The IUPAC name of 1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-(4-fluorophenyl)butan-1-one (CID 110308630) is 1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-(4-fluorophenyl)butan-1-one is CC(C)(C)CN1CCN(C(=O)CCCc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-(4-fluorophenyl)butan-1-one?
The InChIKey is VQMWAHFMCYPESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2O/c1-19(2,3)15-21-11-13-22(14-12-21)18(23)6-4-5-16-7-9-17(20)10-8-16/h7-10H,4-6,11-15H2,1-3H3.
What are the key properties of 1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-(4-fluorophenyl)butan-1-one?
1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-(4-fluorophenyl)butan-1-one has a molecular weight of 320.45 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 110308630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).