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

C18H26N2O4 — CID 54848213

IUPAC2-[1-[[2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCC(C)CCOc1ccccc1CN1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C18H26N2O4/c1-13(2)7-10-24-16-6-4-3-5-14(16)12-20-9-8-19-18(23)15(20)11-17(21)22/h3-6,13,15H,7-12H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyWXOBMYPQSXNICR-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.89
Rot. Bonds8

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

2-[1-[[2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid (PubChem CID 54848213) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[1-[[2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
PubChem CID54848213
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-[1-[[2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCC(C)CCOc1ccccc1CN1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C18H26N2O4/c1-13(2)7-10-24-16-6-4-3-5-14(16)12-20-9-8-19-18(23)15(20)11-17(21)22/h3-6,13,15H,7-12H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyWXOBMYPQSXNICR-UHFFFAOYSA-N
XLogP1.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[[2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848246
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-methoxy-2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetohydrazide
CID 54847576
2-[1-[(2-butan-2-yloxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848078
2-[1-[(3-methoxy-2-pentoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848518
2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-propylacetamide
CID 95708335
N-(2-amino-2-oxoethyl)-2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 56906729
(3R)-4-[(2-ethoxyphenyl)methyl]-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazin-2-one
CID 95722194
2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenylethyl)acetamide
CID 45252843
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide
CID 42515124

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-[[2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid (CID 54848213) is 2-[1-[[2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid is CC(C)CCOc1ccccc1CN1CCNC(=O)C1CC(=O)O.
What is the InChIKey of 2-[1-[[2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is WXOBMYPQSXNICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-13(2)7-10-24-16-6-4-3-5-14(16)12-20-9-8-19-18(23)15(20)11-17(21)22/h3-6,13,15H,7-12H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 2-[1-[[2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid?
2-[1-[[2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 334.42 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 54848213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).