dodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate

C28H44N2O5 — CID 17086289

IUPACdodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C28H44N2O5/c1-4-5-6-7-8-9-10-11-12-13-16-34-27(32)20-25-28(33)29-14-15-30(25)26(31)21-35-24-18-22(2)17-23(3)19-24/h17-19,25H,4-16,20-21H2,1-3H3,(H,29,33)
InChIKeyKIXKYNKIRFIFSE-UHFFFAOYSA-N
MW488.67 g/mol
LogP4.86
Rot. Bonds16

About dodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate

dodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17086289) has the molecular formula C28H44N2O5 and a molecular weight of 488.67 g/mol. Its IUPAC name is dodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namedodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17086289
Molecular FormulaC28H44N2O5
Molecular Weight488.67 g/mol
Exact Mass488.33
IUPAC Namedodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C28H44N2O5/c1-4-5-6-7-8-9-10-11-12-13-16-34-27(32)20-25-28(33)29-14-15-30(25)26(31)21-35-24-18-22(2)17-23(3)19-24/h17-19,25H,4-16,20-21H2,1-3H3,(H,29,33)
InChIKeyKIXKYNKIRFIFSE-UHFFFAOYSA-N
XLogP4.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.86
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

pentyl 2-(1-heptanoyl-3-oxopiperazin-2-yl)acetate
CID 54789180
benzyl 2-[(2R)-1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 40768017
decyl 2-[1-[2-(2,3-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17097880
decyl 2-[1-[2-(2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093891
dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 46736621
dodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086371
dodecyl 2-[1-[2-(2,4-ditert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086462
4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid
CID 17093824
pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083224
decyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093995
pentyl 2-[1-[2-(2-methylphenyl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 43877398
pentyl 2-[1-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17095433

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of dodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (CID 17086289) is dodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for dodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for dodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1cc(C)cc(C)c1.
What is the InChIKey of dodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is KIXKYNKIRFIFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O5/c1-4-5-6-7-8-9-10-11-12-13-16-34-27(32)20-25-28(33)29-14-15-30(25)26(31)21-35-24-18-22(2)17-23(3)19-24/h17-19,25H,4-16,20-21H2,1-3H3,(H,29,33).
What are the key properties of dodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
dodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 488.67 g/mol, XLogP of 4.86, 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-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17086289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).