butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate

C22H32N2O5 — CID 9298231

IUPACbutyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate
SMILESCCCCCOc1ccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)OCCCC)cc1
InChIInChI=1S/C22H32N2O5/c1-3-5-7-15-28-18-10-8-17(9-11-18)22(27)24-13-12-23-21(26)19(24)16-20(25)29-14-6-4-2/h8-11,19H,3-7,12-16H2,1-2H3,(H,23,26)/t19-/m1/s1
InChIKeyUPDBCGAOMUXBEV-LJQANCHMSA-N
MW404.51 g/mol
LogP2.93
Rot. Bonds11

About butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate

butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate (PubChem CID 9298231) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate
PubChem CID9298231
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Namebutyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate
SMILESCCCCCOc1ccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)OCCCC)cc1
InChIInChI=1S/C22H32N2O5/c1-3-5-7-15-28-18-10-8-17(9-11-18)22(27)24-13-12-23-21(26)19(24)16-20(25)29-14-6-4-2/h8-11,19H,3-7,12-16H2,1-2H3,(H,23,26)/t19-/m1/s1
InChIKeyUPDBCGAOMUXBEV-LJQANCHMSA-N
XLogP2.93
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17093920
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
2-phenylethyl 2-[1-(4-heptoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4950718
2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4933759
propan-2-yl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4933705
decyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17141336
dodecyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17141331
butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate
CID 9298063
butyl 2-[3-oxo-1-(4-propan-2-ylbenzoyl)piperazin-2-yl]acetate
CID 17177448
butyl 2-[(2S)-1-(4-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 9298121

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate?
The IUPAC name of butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate (CID 9298231) is butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate is CCCCCOc1ccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)OCCCC)cc1.
What is the InChIKey of butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate?
The InChIKey is UPDBCGAOMUXBEV-LJQANCHMSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-3-5-7-15-28-18-10-8-17(9-11-18)22(27)24-13-12-23-21(26)19(24)16-20(25)29-14-6-4-2/h8-11,19H,3-7,12-16H2,1-2H3,(H,23,26)/t19-/m1/s1.
What are the key properties of butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate?
butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate has a molecular weight of 404.51 g/mol, XLogP of 2.93, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate is sourced from PubChem (CID 9298231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).