2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid

C16H22N2O5 — CID 54848246

IUPAC2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCOCCOc1ccccc1CN1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C16H22N2O5/c1-22-8-9-23-14-5-3-2-4-12(14)11-18-7-6-17-16(21)13(18)10-15(19)20/h2-5,13H,6-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyDVJIEYBLOMMNLP-UHFFFAOYSA-N
MW322.36 g/mol
LogP0.49
Rot. Bonds8

About 2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid

2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid (PubChem CID 54848246) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
PubChem CID54848246
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCOCCOc1ccccc1CN1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C16H22N2O5/c1-22-8-9-23-14-5-3-2-4-12(14)11-18-7-6-17-16(21)13(18)10-15(19)20/h2-5,13H,6-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyDVJIEYBLOMMNLP-UHFFFAOYSA-N
XLogP0.49
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[[2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848213
2-[1-[(2-heptoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848182
2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 952252
2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95723540
2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848549
2-[1-[(3-methoxy-2-pentoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848518
N-(2-methoxyethyl)-2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 56885671
2-[1-[(2-butan-2-yloxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848078
2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-propylacetamide
CID 95708335
N-(2-amino-2-oxoethyl)-2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 56891969
(3R)-4-[(2-ethoxyphenyl)methyl]-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazin-2-one
CID 95722194
N-(2-amino-2-oxoethyl)-2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 56906729

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid (CID 54848246) is 2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid is COCCOc1ccccc1CN1CCNC(=O)C1CC(=O)O.
What is the InChIKey of 2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is DVJIEYBLOMMNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-22-8-9-23-14-5-3-2-4-12(14)11-18-7-6-17-16(21)13(18)10-15(19)20/h2-5,13H,6-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid?
2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 322.36 g/mol, XLogP of 0.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 54848246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).