2-[1-[(3-methoxy-2-pentoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid

C19H28N2O5 — CID 54848518

IUPAC2-[1-[(3-methoxy-2-pentoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCCCCCOc1c(CN2CCNC(=O)C2CC(=O)O)cccc1OC
InChIInChI=1S/C19H28N2O5/c1-3-4-5-11-26-18-14(7-6-8-16(18)25-2)13-21-10-9-20-19(24)15(21)12-17(22)23/h6-8,15H,3-5,9-13H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyVMZNRLCUSGIBRF-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.04
Rot. Bonds10

About 2-[1-[(3-methoxy-2-pentoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid

2-[1-[(3-methoxy-2-pentoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid (PubChem CID 54848518) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 2-[1-[(3-methoxy-2-pentoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-methoxy-2-pentoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
PubChem CID54848518
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name2-[1-[(3-methoxy-2-pentoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCCCCCOc1c(CN2CCNC(=O)C2CC(=O)O)cccc1OC
InChIInChI=1S/C19H28N2O5/c1-3-4-5-11-26-18-14(7-6-8-16(18)25-2)13-21-10-9-20-19(24)15(21)12-17(22)23/h6-8,15H,3-5,9-13H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyVMZNRLCUSGIBRF-UHFFFAOYSA-N
XLogP2.04
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.04
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-heptoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848182
2-[1-[(2-butan-2-yloxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848078
2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848246
2-[1-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetohydrazide
CID 54847576
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide
CID 26333714
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-propan-2-ylacetamide
CID 95716903
2-[1-[[2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848213
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42215171
2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 952252
2-[(2R)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-yloxyethyl)acetamide
CID 42394628
2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95723540
N-[(2,3-dimethoxyphenyl)methyl]-2-[(2S)-1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
CID 95716450

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methoxy-2-pentoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(3-methoxy-2-pentoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid (CID 54848518) is 2-[1-[(3-methoxy-2-pentoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3-methoxy-2-pentoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(3-methoxy-2-pentoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid is CCCCCOc1c(CN2CCNC(=O)C2CC(=O)O)cccc1OC.
What is the InChIKey of 2-[1-[(3-methoxy-2-pentoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is VMZNRLCUSGIBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-3-4-5-11-26-18-14(7-6-8-16(18)25-2)13-21-10-9-20-19(24)15(21)12-17(22)23/h6-8,15H,3-5,9-13H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 2-[1-[(3-methoxy-2-pentoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
2-[1-[(3-methoxy-2-pentoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 364.44 g/mol, XLogP of 2.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methoxy-2-pentoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 54848518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).