2-phenoxyethyl 2-[1-[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]-3-oxopiperazin-2-yl]acetate

C27H34N2O6 — CID 17093272

IUPAC2-phenoxyethyl 2-[1-[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCC(C)(C)c1ccc(OCC(=O)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)cc1
InChIInChI=1S/C27H34N2O6/c1-4-27(2,3)20-10-12-22(13-11-20)35-19-24(30)29-15-14-28-26(32)23(29)18-25(31)34-17-16-33-21-8-6-5-7-9-21/h5-13,23H,4,14-19H2,1-3H3,(H,28,32)
InChIKeySOFSHGKUIPKUPB-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.09
Rot. Bonds11

About 2-phenoxyethyl 2-[1-[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]-3-oxopiperazin-2-yl]acetate

2-phenoxyethyl 2-[1-[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17093272) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-phenoxyethyl 2-[1-[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenoxyethyl 2-[1-[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17093272
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name2-phenoxyethyl 2-[1-[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCC(C)(C)c1ccc(OCC(=O)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)cc1
InChIInChI=1S/C27H34N2O6/c1-4-27(2,3)20-10-12-22(13-11-20)35-19-24(30)29-15-14-28-26(32)23(29)18-25(31)34-17-16-33-21-8-6-5-7-9-21/h5-13,23H,4,14-19H2,1-3H3,(H,28,32)
InChIKeySOFSHGKUIPKUPB-UHFFFAOYSA-N
XLogP3.09
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-phenoxyethyl 2-[1-[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

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
2-phenoxyethyl 2-[3-oxo-1-[2-(3-oxopiperazin-2-yl)acetyl]piperazin-2-yl]acetate
CID 54794777
butan-2-yl 2-[3-oxo-1-[2-(4-phenylphenoxy)acetyl]piperazin-2-yl]acetate
CID 17096909
cyclohexyl 2-[1-[2-(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 4945035
methyl 2-[3-oxo-1-[2-(4-phenylmethoxyphenoxy)acetyl]piperazin-2-yl]acetate
CID 47005065
butyl 2-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate
CID 54827027
2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4956556
3-methylbutyl 2-[1-[2-(4-bromophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17079734
3-methylbutyl 2-[1-(2-naphthalen-2-yloxyacetyl)-3-oxopiperazin-2-yl]acetate
CID 17079709
dodecyl 2-[1-[2-(2,4-ditert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086462
2-phenoxyethyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate
CID 4960091

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-[1-[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenoxyethyl 2-[1-[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]-3-oxopiperazin-2-yl]acetate (CID 17093272) is 2-phenoxyethyl 2-[1-[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenoxyethyl 2-[1-[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenoxyethyl 2-[1-[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]-3-oxopiperazin-2-yl]acetate is CCC(C)(C)c1ccc(OCC(=O)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)cc1.
What is the InChIKey of 2-phenoxyethyl 2-[1-[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is SOFSHGKUIPKUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-4-27(2,3)20-10-12-22(13-11-20)35-19-24(30)29-15-14-28-26(32)23(29)18-25(31)34-17-16-33-21-8-6-5-7-9-21/h5-13,23H,4,14-19H2,1-3H3,(H,28,32).
What are the key properties of 2-phenoxyethyl 2-[1-[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]-3-oxopiperazin-2-yl]acetate?
2-phenoxyethyl 2-[1-[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 482.58 g/mol, XLogP of 3.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-[1-[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17093272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).