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

C26H40N2O5 — CID 17097880

IUPACdecyl 2-[1-[2-(2,3-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1cccc(C)c1C
InChIInChI=1S/C26H40N2O5/c1-4-5-6-7-8-9-10-11-17-32-25(30)18-22-26(31)27-15-16-28(22)24(29)19-33-23-14-12-13-20(2)21(23)3/h12-14,22H,4-11,15-19H2,1-3H3,(H,27,31)
InChIKeyUXWUJAJQUHBBKB-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.08
Rot. Bonds14

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

decyl 2-[1-[2-(2,3-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17097880) has the molecular formula C26H40N2O5 and a molecular weight of 460.62 g/mol. Its IUPAC name is decyl 2-[1-[2-(2,3-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namedecyl 2-[1-[2-(2,3-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17097880
Molecular FormulaC26H40N2O5
Molecular Weight460.62 g/mol
Exact Mass460.29
IUPAC Namedecyl 2-[1-[2-(2,3-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1cccc(C)c1C
InChIInChI=1S/C26H40N2O5/c1-4-5-6-7-8-9-10-11-17-32-25(30)18-22-26(31)27-15-16-28(22)24(29)19-33-23-14-12-13-20(2)21(23)3/h12-14,22H,4-11,15-19H2,1-3H3,(H,27,31)
InChIKeyUXWUJAJQUHBBKB-UHFFFAOYSA-N
XLogP4.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.08
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

propyl 2-[1-[2-(2,3-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17097852
decyl 2-[1-[2-(2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093891
pentyl 2-[1-[2-(2-methylphenyl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 43877398
decyl 2-[1-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-3-oxopiperazin-2-yl]acetate
CID 17093860
dodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086289
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
decyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093968
pentyl 2-(1-heptanoyl-3-oxopiperazin-2-yl)acetate
CID 54789180
decyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093995
butyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54815938
pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073625

Frequently Asked Questions

What is the IUPAC name of decyl 2-[1-[2-(2,3-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of decyl 2-[1-[2-(2,3-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (CID 17097880) is decyl 2-[1-[2-(2,3-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for decyl 2-[1-[2-(2,3-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for decyl 2-[1-[2-(2,3-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1cccc(C)c1C.
What is the InChIKey of decyl 2-[1-[2-(2,3-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is UXWUJAJQUHBBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O5/c1-4-5-6-7-8-9-10-11-17-32-25(30)18-22-26(31)27-15-16-28(22)24(29)19-33-23-14-12-13-20(2)21(23)3/h12-14,22H,4-11,15-19H2,1-3H3,(H,27,31).
What are the key properties of decyl 2-[1-[2-(2,3-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
decyl 2-[1-[2-(2,3-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 460.62 g/mol, XLogP of 4.08, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[1-[2-(2,3-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17097880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).