3-(4-tert-butylpiperazin-1-yl)-2-methyl-1-phenylpropan-1-one

C18H28N2O — CID 62613502

IUPAC3-(4-tert-butylpiperazin-1-yl)-2-methyl-1-phenylpropan-1-one
SMILESCC(CN1CCN(C(C)(C)C)CC1)C(=O)c1ccccc1
InChIInChI=1S/C18H28N2O/c1-15(17(21)16-8-6-5-7-9-16)14-19-10-12-20(13-11-19)18(2,3)4/h5-9,15H,10-14H2,1-4H3
InChIKeyHCORINJERDKQJE-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.92
Rot. Bonds4

About 3-(4-tert-butylpiperazin-1-yl)-2-methyl-1-phenylpropan-1-one

3-(4-tert-butylpiperazin-1-yl)-2-methyl-1-phenylpropan-1-one (PubChem CID 62613502) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 3-(4-tert-butylpiperazin-1-yl)-2-methyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(4-tert-butylpiperazin-1-yl)-2-methyl-1-phenylpropan-1-one
PubChem CID62613502
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name3-(4-tert-butylpiperazin-1-yl)-2-methyl-1-phenylpropan-1-one
SMILESCC(CN1CCN(C(C)(C)C)CC1)C(=O)c1ccccc1
InChIInChI=1S/C18H28N2O/c1-15(17(21)16-8-6-5-7-9-16)14-19-10-12-20(13-11-19)18(2,3)4/h5-9,15H,10-14H2,1-4H3
InChIKeyHCORINJERDKQJE-UHFFFAOYSA-N
XLogP2.92
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-methyl-3-[4-[(2R)-2-methyl-3-oxo-3-phenylpropyl]piperazin-1-yl]-1-phenylpropan-1-one
CID 92774232
3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one
CID 2848399
3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
CID 62613125
2-methyl-3-(4-methylpiperidin-1-yl)-1-phenylpropan-1-one
CID 3599580
2-methyl-1-phenyl-3-(4-propylpiperidin-1-yl)propan-1-one
CID 62612164
3-(4-benzylpiperazin-1-yl)-2-methyl-1-(4-methylphenyl)propan-1-one
CID 12952312
3-(2,6-dimethylmorpholin-4-yl)-2-methyl-1-phenylpropan-1-one
CID 55094936
3-[4-[2-(diethylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
CID 13196292
methyl 3-(4-tert-butylpiperazin-1-yl)-2-methylpropanoate
CID 61432891
(2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
CID 97301223
2-methyl-1-(4-phenoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82266153
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methyl-1-phenylpropan-1-one
CID 62614127

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylpiperazin-1-yl)-2-methyl-1-phenylpropan-1-one?
The IUPAC name of 3-(4-tert-butylpiperazin-1-yl)-2-methyl-1-phenylpropan-1-one (CID 62613502) is 3-(4-tert-butylpiperazin-1-yl)-2-methyl-1-phenylpropan-1-one.
What is the SMILES notation for 3-(4-tert-butylpiperazin-1-yl)-2-methyl-1-phenylpropan-1-one?
The canonical SMILES for 3-(4-tert-butylpiperazin-1-yl)-2-methyl-1-phenylpropan-1-one is CC(CN1CCN(C(C)(C)C)CC1)C(=O)c1ccccc1.
What is the InChIKey of 3-(4-tert-butylpiperazin-1-yl)-2-methyl-1-phenylpropan-1-one?
The InChIKey is HCORINJERDKQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-15(17(21)16-8-6-5-7-9-16)14-19-10-12-20(13-11-19)18(2,3)4/h5-9,15H,10-14H2,1-4H3.
What are the key properties of 3-(4-tert-butylpiperazin-1-yl)-2-methyl-1-phenylpropan-1-one?
3-(4-tert-butylpiperazin-1-yl)-2-methyl-1-phenylpropan-1-one has a molecular weight of 288.44 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylpiperazin-1-yl)-2-methyl-1-phenylpropan-1-one is sourced from PubChem (CID 62613502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).