pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate

C22H32N2O5 — CID 17073678

IUPACpentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(OCCCC)cc1
InChIInChI=1S/C22H32N2O5/c1-3-5-7-15-29-20(25)16-19-21(26)23-12-13-24(19)22(27)17-8-10-18(11-9-17)28-14-6-4-2/h8-11,19H,3-7,12-16H2,1-2H3,(H,23,26)
InChIKeyZXWKCTIQZKEVPR-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.93
Rot. Bonds11

About pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate

pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 17073678) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
PubChem CID17073678
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Namepentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(OCCCC)cc1
InChIInChI=1S/C22H32N2O5/c1-3-5-7-15-29-20(25)16-19-21(26)23-12-13-24(19)22(27)17-8-10-18(11-9-17)28-14-6-4-2/h8-11,19H,3-7,12-16H2,1-2H3,(H,23,26)
InChIKeyZXWKCTIQZKEVPR-UHFFFAOYSA-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

butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate
CID 9298231
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 pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate (CID 17073678) is pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate is CCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(OCCCC)cc1.
What is the InChIKey of pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is ZXWKCTIQZKEVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-3-5-7-15-29-20(25)16-19-21(26)23-12-13-24(19)22(27)17-8-10-18(11-9-17)28-14-6-4-2/h8-11,19H,3-7,12-16H2,1-2H3,(H,23,26).
What are the key properties of pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-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 pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17073678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).