propan-2-yl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate

C22H32N2O5 — CID 4933705

IUPACpropan-2-yl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCOc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OC(C)C)cc1
InChIInChI=1S/C22H32N2O5/c1-4-5-6-7-14-28-18-10-8-17(9-11-18)22(27)24-13-12-23-21(26)19(24)15-20(25)29-16(2)3/h8-11,16,19H,4-7,12-15H2,1-3H3,(H,23,26)
InChIKeyILULUWDHBVJZBP-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.93
Rot. Bonds10

About propan-2-yl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate

propan-2-yl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 4933705) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is propan-2-yl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
PubChem CID4933705
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Namepropan-2-yl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCOc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OC(C)C)cc1
InChIInChI=1S/C22H32N2O5/c1-4-5-6-7-14-28-18-10-8-17(9-11-18)22(27)24-13-12-23-21(26)19(24)15-20(25)29-16(2)3/h8-11,16,19H,4-7,12-15H2,1-3H3,(H,23,26)
InChIKeyILULUWDHBVJZBP-UHFFFAOYSA-N
XLogP2.93
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
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

decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17093920
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
propan-2-yl 2-[3-oxo-1-[4-(2-phenoxyethoxy)benzoyl]piperazin-2-yl]acetate
CID 4952790
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
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
propyl 2-[(2S)-1-[4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 8714623
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of propan-2-yl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate (CID 4933705) is propan-2-yl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for propan-2-yl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate is CCCCCCOc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is ILULUWDHBVJZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-4-5-6-7-14-28-18-10-8-17(9-11-18)22(27)24-13-12-23-21(26)19(24)15-20(25)29-16(2)3/h8-11,16,19H,4-7,12-15H2,1-3H3,(H,23,26).
What are the key properties of propan-2-yl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
propan-2-yl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 404.51 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4933705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).