1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione;hydrochloride

C22H30ClN3O3 — CID 11604156

IUPAC1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione;hydrochloride
SMILESCC(C)Oc1ccccc1N1CCN(CC#CCN2C(=O)CCCC2=O)CC1.Cl
InChIInChI=1S/C22H29N3O3.ClH/c1-18(2)28-20-9-4-3-8-19(20)24-16-14-23(15-17-24)12-5-6-13-25-21(26)10-7-11-22(25)27;/h3-4,8-9,18H,7,10-17H2,1-2H3;1H
InChIKeyZCVVXHXEQITAQH-UHFFFAOYSA-N
MW419.95 g/mol
LogP2.56
Rot. Bonds5

About 1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione;hydrochloride

1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione;hydrochloride (PubChem CID 11604156) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is 1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione;hydrochloride
PubChem CID11604156
Molecular FormulaC22H30ClN3O3
Molecular Weight419.95 g/mol
Exact Mass419.20
IUPAC Name1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione;hydrochloride
SMILESCC(C)Oc1ccccc1N1CCN(CC#CCN2C(=O)CCCC2=O)CC1.Cl
InChIInChI=1S/C22H29N3O3.ClH/c1-18(2)28-20-9-4-3-8-19(20)24-16-14-23(15-17-24)12-5-6-13-25-21(26)10-7-11-22(25)27;/h3-4,8-9,18H,7,10-17H2,1-2H3;1H
InChIKeyZCVVXHXEQITAQH-UHFFFAOYSA-N
XLogP2.56
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione;hydrochloride with MolForge

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Related Compounds

1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione
CID 11582211
1-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]piperidine-2,6-dione
CID 10622766
1-[3-oxo-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]piperidine-2,6-dione
CID 10047950
but-2-enedioic acid;1-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]piperidine-2,6-dione
CID 160762853
1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-2-yl]methyl]piperidin-2-one
CID 10836245
2-(2-oxopiperidin-1-yl)-N-[2-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]ethyl]acetamide;hydroiodide
CID 10119252
2-[2-oxo-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 11661747
12-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-12-azatricyclo[4.4.3.01,6]tridec-3-ene-11,13-dione;hydrochloride
CID 11670583
1-[3-[4-(2-hydroxy-6-propan-2-yloxyphenyl)piperazin-1-yl]propyl]piperidine-2,6-dione
CID 10249759
1-[[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one
CID 25001078
1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one;1-[[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one;1-[[(5R)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one
CID 158144954
3-methyl-4-(propan-2-ylamino)-1-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrolidine-2,5-dione
CID 11430348

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione;hydrochloride?
The IUPAC name of 1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione;hydrochloride (CID 11604156) is 1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione;hydrochloride.
What is the SMILES notation for 1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione;hydrochloride?
The canonical SMILES for 1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione;hydrochloride is CC(C)Oc1ccccc1N1CCN(CC#CCN2C(=O)CCCC2=O)CC1.Cl.
What is the InChIKey of 1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione;hydrochloride?
The InChIKey is ZCVVXHXEQITAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3.ClH/c1-18(2)28-20-9-4-3-8-19(20)24-16-14-23(15-17-24)12-5-6-13-25-21(26)10-7-11-22(25)27;/h3-4,8-9,18H,7,10-17H2,1-2H3;1H.
What are the key properties of 1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione;hydrochloride?
1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione;hydrochloride has a molecular weight of 419.95 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 11604156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).