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

C16H22N2O5 — CID 54848549

IUPAC2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCOCCOc1cccc(CN2CCNC(=O)C2CC(=O)O)c1
InChIInChI=1S/C16H22N2O5/c1-22-7-8-23-13-4-2-3-12(9-13)11-18-6-5-17-16(21)14(18)10-15(19)20/h2-4,9,14H,5-8,10-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyUHWHMHZJXNWJOI-UHFFFAOYSA-N
MW322.36 g/mol
LogP0.49
Rot. Bonds8

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

2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid (PubChem CID 54848549) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
PubChem CID54848549
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCOCCOc1cccc(CN2CCNC(=O)C2CC(=O)O)c1
InChIInChI=1S/C16H22N2O5/c1-22-7-8-23-13-4-2-3-12(9-13)11-18-6-5-17-16(21)14(18)10-15(19)20/h2-4,9,14H,5-8,10-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyUHWHMHZJXNWJOI-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-[(3-hydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 65071352
2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848246
2-[1-[[3-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 115529673
2-[1-[[3-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetohydrazide
CID 54847910
2-[(2R)-1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenylethyl)acetamide
CID 42305682
2-[1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848345
2-[3-oxo-1-[(3-propan-2-yloxyphenyl)methyl]piperazin-2-yl]acetohydrazide
CID 54847941
N-methyl-2-[(2S)-3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]-N-propan-2-ylacetamide
CID 95720629
2-[(2S)-1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-prop-2-enylacetamide
CID 25278630
2-[1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-phenylcyclopropyl)acetamide
CID 45208072
methyl 2-[(2R)-1-[(3-chlorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 29231928
N-methyl-2-[3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl]-N-propylacetamide
CID 56884358

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid (CID 54848549) is 2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid is COCCOc1cccc(CN2CCNC(=O)C2CC(=O)O)c1.
What is the InChIKey of 2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is UHWHMHZJXNWJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-22-7-8-23-13-4-2-3-12(9-13)11-18-6-5-17-16(21)14(18)10-15(19)20/h2-4,9,14H,5-8,10-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid?
2-[1-[[3-(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-[[3-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 54848549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).