2-[1-[(2-butan-2-yloxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid

C18H26N2O5 — CID 54848078

IUPAC2-[1-[(2-butan-2-yloxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCCC(C)Oc1c(CN2CCNC(=O)C2CC(=O)O)cccc1OC
InChIInChI=1S/C18H26N2O5/c1-4-12(2)25-17-13(6-5-7-15(17)24-3)11-20-9-8-19-18(23)14(20)10-16(21)22/h5-7,12,14H,4,8-11H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyVKKNOKZWYUCPSI-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.65
Rot. Bonds8

About 2-[1-[(2-butan-2-yloxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid

2-[1-[(2-butan-2-yloxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid (PubChem CID 54848078) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[1-[(2-butan-2-yloxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-butan-2-yloxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
PubChem CID54848078
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name2-[1-[(2-butan-2-yloxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCCC(C)Oc1c(CN2CCNC(=O)C2CC(=O)O)cccc1OC
InChIInChI=1S/C18H26N2O5/c1-4-12(2)25-17-13(6-5-7-15(17)24-3)11-20-9-8-19-18(23)14(20)10-16(21)22/h5-7,12,14H,4,8-11H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyVKKNOKZWYUCPSI-UHFFFAOYSA-N
XLogP1.65
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(2-butan-2-yloxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid with MolForge

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Related Compounds

2-[1-[(3-methoxy-2-pentoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848518
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-propan-2-ylacetamide
CID 95716903
2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848246
2-[1-[[2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848213
N-[(2,3-dimethoxyphenyl)methyl]-2-[(2S)-1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
CID 95716450
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-[(4-fluorophenyl)methyl]acetamide
CID 42215171
2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 952252
2-[1-[(2-heptoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848182
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide
CID 26333714
2-[1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848345
N-(2-amino-2-oxoethyl)-2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 56891969

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-butan-2-yloxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(2-butan-2-yloxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid (CID 54848078) is 2-[1-[(2-butan-2-yloxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-butan-2-yloxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-butan-2-yloxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid is CCC(C)Oc1c(CN2CCNC(=O)C2CC(=O)O)cccc1OC.
What is the InChIKey of 2-[1-[(2-butan-2-yloxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is VKKNOKZWYUCPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-4-12(2)25-17-13(6-5-7-15(17)24-3)11-20-9-8-19-18(23)14(20)10-16(21)22/h5-7,12,14H,4,8-11H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of 2-[1-[(2-butan-2-yloxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
2-[1-[(2-butan-2-yloxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 350.42 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-butan-2-yloxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 54848078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).