2-phenoxyethyl 2-[3-oxo-1-[2-(3-oxopiperazin-2-yl)acetyl]piperazin-2-yl]acetate

C20H26N4O6 — CID 54794777

IUPAC2-phenoxyethyl 2-[3-oxo-1-[2-(3-oxopiperazin-2-yl)acetyl]piperazin-2-yl]acetate
SMILESO=C(CC1C(=O)NCCN1C(=O)CC1NCCNC1=O)OCCOc1ccccc1
InChIInChI=1S/C20H26N4O6/c25-17(12-15-19(27)22-7-6-21-15)24-9-8-23-20(28)16(24)13-18(26)30-11-10-29-14-4-2-1-3-5-14/h1-5,15-16,21H,6-13H2,(H,22,27)(H,23,28)
InChIKeyQKJYKRHCIHOFRE-UHFFFAOYSA-N
MW418.45 g/mol
LogP-1.20
Rot. Bonds8

About 2-phenoxyethyl 2-[3-oxo-1-[2-(3-oxopiperazin-2-yl)acetyl]piperazin-2-yl]acetate

2-phenoxyethyl 2-[3-oxo-1-[2-(3-oxopiperazin-2-yl)acetyl]piperazin-2-yl]acetate (PubChem CID 54794777) has the molecular formula C20H26N4O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-phenoxyethyl 2-[3-oxo-1-[2-(3-oxopiperazin-2-yl)acetyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenoxyethyl 2-[3-oxo-1-[2-(3-oxopiperazin-2-yl)acetyl]piperazin-2-yl]acetate
PubChem CID54794777
Molecular FormulaC20H26N4O6
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Name2-phenoxyethyl 2-[3-oxo-1-[2-(3-oxopiperazin-2-yl)acetyl]piperazin-2-yl]acetate
SMILESO=C(CC1C(=O)NCCN1C(=O)CC1NCCNC1=O)OCCOc1ccccc1
InChIInChI=1S/C20H26N4O6/c25-17(12-15-19(27)22-7-6-21-15)24-9-8-23-20(28)16(24)13-18(26)30-11-10-29-14-4-2-1-3-5-14/h1-5,15-16,21H,6-13H2,(H,22,27)(H,23,28)
InChIKeyQKJYKRHCIHOFRE-UHFFFAOYSA-N
XLogP-1.20
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl 2-[1-(3-methylbutanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4933397
2-phenoxyethyl 2-[1-[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093272
2-phenylethyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083206
2-phenoxyethyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate
CID 4960091
2-phenoxyethyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17350155
2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4956556
2-phenoxyethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954101
2-phenoxyethyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17186923
3-phenylpropyl 2-[(2R)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083201
2-phenoxyethyl 2-[3-oxo-1-(2-pentoxybenzoyl)piperazin-2-yl]acetate
CID 4946675
2-phenoxyethyl 2-[1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4933348
butyl 2-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate
CID 54827027

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-[3-oxo-1-[2-(3-oxopiperazin-2-yl)acetyl]piperazin-2-yl]acetate?
The IUPAC name of 2-phenoxyethyl 2-[3-oxo-1-[2-(3-oxopiperazin-2-yl)acetyl]piperazin-2-yl]acetate (CID 54794777) is 2-phenoxyethyl 2-[3-oxo-1-[2-(3-oxopiperazin-2-yl)acetyl]piperazin-2-yl]acetate.
What is the SMILES notation for 2-phenoxyethyl 2-[3-oxo-1-[2-(3-oxopiperazin-2-yl)acetyl]piperazin-2-yl]acetate?
The canonical SMILES for 2-phenoxyethyl 2-[3-oxo-1-[2-(3-oxopiperazin-2-yl)acetyl]piperazin-2-yl]acetate is O=C(CC1C(=O)NCCN1C(=O)CC1NCCNC1=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl 2-[3-oxo-1-[2-(3-oxopiperazin-2-yl)acetyl]piperazin-2-yl]acetate?
The InChIKey is QKJYKRHCIHOFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6/c25-17(12-15-19(27)22-7-6-21-15)24-9-8-23-20(28)16(24)13-18(26)30-11-10-29-14-4-2-1-3-5-14/h1-5,15-16,21H,6-13H2,(H,22,27)(H,23,28).
What are the key properties of 2-phenoxyethyl 2-[3-oxo-1-[2-(3-oxopiperazin-2-yl)acetyl]piperazin-2-yl]acetate?
2-phenoxyethyl 2-[3-oxo-1-[2-(3-oxopiperazin-2-yl)acetyl]piperazin-2-yl]acetate has a molecular weight of 418.45 g/mol, XLogP of -1.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-[3-oxo-1-[2-(3-oxopiperazin-2-yl)acetyl]piperazin-2-yl]acetate is sourced from PubChem (CID 54794777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).