butyl 2-[3-oxo-1-(4-propan-2-ylbenzoyl)piperazin-2-yl]acetate

C20H28N2O4 — CID 17177448

IUPACbutyl 2-[3-oxo-1-(4-propan-2-ylbenzoyl)piperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C20H28N2O4/c1-4-5-12-26-18(23)13-17-19(24)21-10-11-22(17)20(25)16-8-6-15(7-9-16)14(2)3/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,21,24)
InChIKeyGKGQDATUVHJEFQ-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.48
Rot. Bonds7

About butyl 2-[3-oxo-1-(4-propan-2-ylbenzoyl)piperazin-2-yl]acetate

butyl 2-[3-oxo-1-(4-propan-2-ylbenzoyl)piperazin-2-yl]acetate (PubChem CID 17177448) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is butyl 2-[3-oxo-1-(4-propan-2-ylbenzoyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[3-oxo-1-(4-propan-2-ylbenzoyl)piperazin-2-yl]acetate
PubChem CID17177448
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Namebutyl 2-[3-oxo-1-(4-propan-2-ylbenzoyl)piperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C20H28N2O4/c1-4-5-12-26-18(23)13-17-19(24)21-10-11-22(17)20(25)16-8-6-15(7-9-16)14(2)3/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,21,24)
InChIKeyGKGQDATUVHJEFQ-UHFFFAOYSA-N
XLogP2.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073678
butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate
CID 9298231
butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate
CID 9298063
dodecyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17141331
decyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17141336
decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17093920
butyl 2-[(2S)-1-(4-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 9298121
propyl 2-[3-oxo-1-(4-propan-2-yloxybenzoyl)piperazin-2-yl]acetate
CID 4951912
propyl 2-[3-oxo-1-(4-propoxybenzoyl)piperazin-2-yl]acetate
CID 4938477
3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 42426956
propyl 2-[(2S)-1-[4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 8714623
propan-2-yl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4933705

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-oxo-1-(4-propan-2-ylbenzoyl)piperazin-2-yl]acetate?
The IUPAC name of butyl 2-[3-oxo-1-(4-propan-2-ylbenzoyl)piperazin-2-yl]acetate (CID 17177448) is butyl 2-[3-oxo-1-(4-propan-2-ylbenzoyl)piperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[3-oxo-1-(4-propan-2-ylbenzoyl)piperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[3-oxo-1-(4-propan-2-ylbenzoyl)piperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of butyl 2-[3-oxo-1-(4-propan-2-ylbenzoyl)piperazin-2-yl]acetate?
The InChIKey is GKGQDATUVHJEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-4-5-12-26-18(23)13-17-19(24)21-10-11-22(17)20(25)16-8-6-15(7-9-16)14(2)3/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,21,24).
What are the key properties of butyl 2-[3-oxo-1-(4-propan-2-ylbenzoyl)piperazin-2-yl]acetate?
butyl 2-[3-oxo-1-(4-propan-2-ylbenzoyl)piperazin-2-yl]acetate has a molecular weight of 360.45 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-oxo-1-(4-propan-2-ylbenzoyl)piperazin-2-yl]acetate is sourced from PubChem (CID 17177448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).