butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate

C23H26N2O4 — CID 9298063

IUPACbutyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate
SMILESCCCCOC(=O)C[C@H]1C(=O)NCCN1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H26N2O4/c1-2-3-15-29-21(26)16-20-22(27)24-13-14-25(20)23(28)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,20H,2-3,13-16H2,1H3,(H,24,27)/t20-/m0/s1
InChIKeyNUARVVSKJZNRHJ-FQEVSTJZSA-N
MW394.47 g/mol
LogP3.03
Rot. Bonds7

About butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate

butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate (PubChem CID 9298063) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate
PubChem CID9298063
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namebutyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate
SMILESCCCCOC(=O)C[C@H]1C(=O)NCCN1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H26N2O4/c1-2-3-15-29-21(26)16-20-22(27)24-13-14-25(20)23(28)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,20H,2-3,13-16H2,1H3,(H,24,27)/t20-/m0/s1
InChIKeyNUARVVSKJZNRHJ-FQEVSTJZSA-N
XLogP3.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.03
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

3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 42426956
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-[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
decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17093920
2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4933759
2-phenylethyl 2-[1-(4-heptoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4950718
propyl 2-[3-oxo-1-(4-propoxybenzoyl)piperazin-2-yl]acetate
CID 4938477
butyl 2-[1-(2-fluorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4959194
2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4956556
decyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17141336

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate?
The IUPAC name of butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate (CID 9298063) is butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate is CCCCOC(=O)C[C@H]1C(=O)NCCN1C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate?
The InChIKey is NUARVVSKJZNRHJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-2-3-15-29-21(26)16-20-22(27)24-13-14-25(20)23(28)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,20H,2-3,13-16H2,1H3,(H,24,27)/t20-/m0/s1.
What are the key properties of butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate?
butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate has a molecular weight of 394.47 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate is sourced from PubChem (CID 9298063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).