2-(2-tert-butylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone

C21H30N2O4 — CID 78806147

IUPAC2-(2-tert-butylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
SMILESCC(C)(C)c1ccccc1OCC(=O)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H30N2O4/c1-21(2,3)16-7-4-5-8-17(16)27-15-19(24)22-10-12-23(13-11-22)20(25)18-9-6-14-26-18/h4-5,7-8,18H,6,9-15H2,1-3H3
InChIKeyBRCXKWHXZDUSDU-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.21
Rot. Bonds4

About 2-(2-tert-butylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone

2-(2-tert-butylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 78806147) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-(2-tert-butylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-tert-butylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID78806147
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name2-(2-tert-butylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
SMILESCC(C)(C)c1ccccc1OCC(=O)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H30N2O4/c1-21(2,3)16-7-4-5-8-17(16)27-15-19(24)22-10-12-23(13-11-22)20(25)18-9-6-14-26-18/h4-5,7-8,18H,6,9-15H2,1-3H3
InChIKeyBRCXKWHXZDUSDU-UHFFFAOYSA-N
XLogP2.21
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-tert-butyl-4-methylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108546453
2-(2-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 60681856
1-(4-aminopiperidin-1-yl)-2-(2-tert-butylphenoxy)ethanone
CID 92922616
2-(4-ethoxyphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 108536689
2-methoxy-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone
CID 94150662
N-[2-(2-fluorophenyl)-2-methylpropyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 60614643
1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone
CID 24658602
2-[1-[2-(2-tert-butylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 56813572
1-(3-aminopiperidin-1-yl)-2-(2-tert-butylphenoxy)ethanone
CID 119379721
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-tert-butylphenoxy)ethanone
CID 119411568
2-(4-tert-butylphenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110801219
2-(3,4-dimethylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108546629

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-tert-butylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone (CID 78806147) is 2-(2-tert-butylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-tert-butylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-tert-butylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone is CC(C)(C)c1ccccc1OCC(=O)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 2-(2-tert-butylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is BRCXKWHXZDUSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-21(2,3)16-7-4-5-8-17(16)27-15-19(24)22-10-12-23(13-11-22)20(25)18-9-6-14-26-18/h4-5,7-8,18H,6,9-15H2,1-3H3.
What are the key properties of 2-(2-tert-butylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone?
2-(2-tert-butylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 374.48 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 78806147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).