dodecyl 2-[1-[2-(2,4-ditert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate

C34H56N2O5 — CID 17086462

IUPACdodecyl 2-[1-[2-(2,4-ditert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C34H56N2O5/c1-8-9-10-11-12-13-14-15-16-17-22-40-31(38)24-28-32(39)35-20-21-36(28)30(37)25-41-29-19-18-26(33(2,3)4)23-27(29)34(5,6)7/h18-19,23,28H,8-17,20-22,24-25H2,1-7H3,(H,35,39)
InChIKeyGSPJYQUHEBWQRA-UHFFFAOYSA-N
MW572.83 g/mol
LogP6.84
Rot. Bonds16

About dodecyl 2-[1-[2-(2,4-ditert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate

dodecyl 2-[1-[2-(2,4-ditert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17086462) has the molecular formula C34H56N2O5 and a molecular weight of 572.83 g/mol. Its IUPAC name is dodecyl 2-[1-[2-(2,4-ditert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namedodecyl 2-[1-[2-(2,4-ditert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17086462
Molecular FormulaC34H56N2O5
Molecular Weight572.83 g/mol
Exact Mass572.42
IUPAC Namedodecyl 2-[1-[2-(2,4-ditert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C34H56N2O5/c1-8-9-10-11-12-13-14-15-16-17-22-40-31(38)24-28-32(39)35-20-21-36(28)30(37)25-41-29-19-18-26(33(2,3)4)23-27(29)34(5,6)7/h18-19,23,28H,8-17,20-22,24-25H2,1-7H3,(H,35,39)
InChIKeyGSPJYQUHEBWQRA-UHFFFAOYSA-N
XLogP6.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.83
LogP ≤ 56.84
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-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093995
decyl 2-[1-[2-(2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093891
dodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086371
decyl 2-[1-[2-(2,3-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17097880
dodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086289
decyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093968
decyl 2-[1-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-3-oxopiperazin-2-yl]acetate
CID 17093860
pentyl 2-(1-heptanoyl-3-oxopiperazin-2-yl)acetate
CID 54789180
ethyl 2-[1-[2-(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 4944950
2-phenoxyethyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17350155
dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 46736621
butyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17188961

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[1-[2-(2,4-ditert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of dodecyl 2-[1-[2-(2,4-ditert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (CID 17086462) is dodecyl 2-[1-[2-(2,4-ditert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for dodecyl 2-[1-[2-(2,4-ditert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for dodecyl 2-[1-[2-(2,4-ditert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of dodecyl 2-[1-[2-(2,4-ditert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is GSPJYQUHEBWQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N2O5/c1-8-9-10-11-12-13-14-15-16-17-22-40-31(38)24-28-32(39)35-20-21-36(28)30(37)25-41-29-19-18-26(33(2,3)4)23-27(29)34(5,6)7/h18-19,23,28H,8-17,20-22,24-25H2,1-7H3,(H,35,39).
What are the key properties of dodecyl 2-[1-[2-(2,4-ditert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
dodecyl 2-[1-[2-(2,4-ditert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 572.83 g/mol, XLogP of 6.84, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[1-[2-(2,4-ditert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17086462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).