decyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate

C27H42N2O5 — CID 17141336

IUPACdecyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(OC(C)CC)cc1
InChIInChI=1S/C27H42N2O5/c1-4-6-7-8-9-10-11-12-19-33-25(30)20-24-26(31)28-17-18-29(24)27(32)22-13-15-23(16-14-22)34-21(3)5-2/h13-16,21,24H,4-12,17-20H2,1-3H3,(H,28,31)
InChIKeyWXZXSWXCERAPBH-UHFFFAOYSA-N
MW474.64 g/mol
LogP4.88
Rot. Bonds15

About decyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate

decyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 17141336) has the molecular formula C27H42N2O5 and a molecular weight of 474.64 g/mol. Its IUPAC name is decyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namedecyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
PubChem CID17141336
Molecular FormulaC27H42N2O5
Molecular Weight474.64 g/mol
Exact Mass474.31
IUPAC Namedecyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(OC(C)CC)cc1
InChIInChI=1S/C27H42N2O5/c1-4-6-7-8-9-10-11-12-19-33-25(30)20-24-26(31)28-17-18-29(24)27(32)22-13-15-23(16-14-22)34-21(3)5-2/h13-16,21,24H,4-12,17-20H2,1-3H3,(H,28,31)
InChIKeyWXZXSWXCERAPBH-UHFFFAOYSA-N
XLogP4.88
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.88
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

dodecyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17141331
3-methylbutyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17141329
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
decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17093920
butyl 2-[3-oxo-1-(4-propan-2-ylbenzoyl)piperazin-2-yl]acetate
CID 17177448
propyl 2-[3-oxo-1-(4-propan-2-yloxybenzoyl)piperazin-2-yl]acetate
CID 4951912
propan-2-yl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4933705
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
butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate
CID 9298063
propyl 2-[3-oxo-1-(4-propoxybenzoyl)piperazin-2-yl]acetate
CID 4938477

Frequently Asked Questions

What is the IUPAC name of decyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of decyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate (CID 17141336) is decyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for decyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for decyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(OC(C)CC)cc1.
What is the InChIKey of decyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is WXZXSWXCERAPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O5/c1-4-6-7-8-9-10-11-12-19-33-25(30)20-24-26(31)28-17-18-29(24)27(32)22-13-15-23(16-14-22)34-21(3)5-2/h13-16,21,24H,4-12,17-20H2,1-3H3,(H,28,31).
What are the key properties of decyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate?
decyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 474.64 g/mol, XLogP of 4.88, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17141336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).