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

C29H46N2O5 — CID 17141331

IUPACdodecyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(OC(C)CC)cc1
InChIInChI=1S/C29H46N2O5/c1-4-6-7-8-9-10-11-12-13-14-21-35-27(32)22-26-28(33)30-19-20-31(26)29(34)24-15-17-25(18-16-24)36-23(3)5-2/h15-18,23,26H,4-14,19-22H2,1-3H3,(H,30,33)
InChIKeyBXLASERGCNOKKR-UHFFFAOYSA-N
MW502.70 g/mol
LogP5.66
Rot. Bonds17

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

dodecyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 17141331) has the molecular formula C29H46N2O5 and a molecular weight of 502.70 g/mol. Its IUPAC name is dodecyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namedodecyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
PubChem CID17141331
Molecular FormulaC29H46N2O5
Molecular Weight502.70 g/mol
Exact Mass502.34
IUPAC Namedodecyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(OC(C)CC)cc1
InChIInChI=1S/C29H46N2O5/c1-4-6-7-8-9-10-11-12-13-14-21-35-27(32)22-26-28(33)30-19-20-31(26)29(34)24-15-17-25(18-16-24)36-23(3)5-2/h15-18,23,26H,4-14,19-22H2,1-3H3,(H,30,33)
InChIKeyBXLASERGCNOKKR-UHFFFAOYSA-N
XLogP5.66
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 55.66
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-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17141336
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 dodecyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of dodecyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate (CID 17141331) is dodecyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for dodecyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for dodecyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(OC(C)CC)cc1.
What is the InChIKey of dodecyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is BXLASERGCNOKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O5/c1-4-6-7-8-9-10-11-12-13-14-21-35-27(32)22-26-28(33)30-19-20-31(26)29(34)24-15-17-25(18-16-24)36-23(3)5-2/h15-18,23,26H,4-14,19-22H2,1-3H3,(H,30,33).
What are the key properties of dodecyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate?
dodecyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 502.70 g/mol, XLogP of 5.66, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17141331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).