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

C20H30N2O4 — CID 54848182

IUPAC2-[1-[(2-heptoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCCCCCCCOc1ccccc1CN1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C20H30N2O4/c1-2-3-4-5-8-13-26-18-10-7-6-9-16(18)15-22-12-11-21-20(25)17(22)14-19(23)24/h6-7,9-10,17H,2-5,8,11-15H2,1H3,(H,21,25)(H,23,24)
InChIKeyRLDWPRWVUWNRCQ-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.81
Rot. Bonds11

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

2-[1-[(2-heptoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid (PubChem CID 54848182) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-[1-[(2-heptoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-heptoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
PubChem CID54848182
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name2-[1-[(2-heptoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCCCCCCCOc1ccccc1CN1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C20H30N2O4/c1-2-3-4-5-8-13-26-18-10-7-6-9-16(18)15-22-12-11-21-20(25)17(22)14-19(23)24/h6-7,9-10,17H,2-5,8,11-15H2,1H3,(H,21,25)(H,23,24)
InChIKeyRLDWPRWVUWNRCQ-UHFFFAOYSA-N
XLogP2.81
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848246
2-[1-[(3-methoxy-2-pentoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848518
2-[1-[[2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848213
2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95723540
2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 952252
2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-propylacetamide
CID 95708335
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide
CID 42515124
(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
2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenylethyl)acetamide
CID 45252843
2-[1-[(2-butan-2-yloxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848078
(3R)-4-[(2-ethoxyphenyl)methyl]-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one
CID 95714986

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-heptoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(2-heptoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid (CID 54848182) is 2-[1-[(2-heptoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-heptoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-heptoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid is CCCCCCCOc1ccccc1CN1CCNC(=O)C1CC(=O)O.
What is the InChIKey of 2-[1-[(2-heptoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is RLDWPRWVUWNRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-2-3-4-5-8-13-26-18-10-7-6-9-16(18)15-22-12-11-21-20(25)17(22)14-19(23)24/h6-7,9-10,17H,2-5,8,11-15H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 2-[1-[(2-heptoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
2-[1-[(2-heptoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 362.47 g/mol, XLogP of 2.81, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-heptoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 54848182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).