4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid

C17H24N2O5 — CID 67053278

IUPAC4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid
SMILESCCOC(=O)CCCOc1ccccc1N1CCN(C(=O)O)CC1
InChIInChI=1S/C17H24N2O5/c1-2-23-16(20)8-5-13-24-15-7-4-3-6-14(15)18-9-11-19(12-10-18)17(21)22/h3-4,6-7H,2,5,8-13H2,1H3,(H,21,22)
InChIKeyLVJOOMDHMXNYGS-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.21
Rot. Bonds7

About 4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid

4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid (PubChem CID 67053278) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid
PubChem CID67053278
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid
SMILESCCOC(=O)CCCOc1ccccc1N1CCN(C(=O)O)CC1
InChIInChI=1S/C17H24N2O5/c1-2-23-16(20)8-5-13-24-15-7-4-3-6-14(15)18-9-11-19(12-10-18)17(21)22/h3-4,6-7H,2,5,8-13H2,1H3,(H,21,22)
InChIKeyLVJOOMDHMXNYGS-UHFFFAOYSA-N
XLogP2.21
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4605707
4-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]butan-1-one
CID 119903300
(E)-but-2-enedioic acid;ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]heptanoate
CID 13302197
ethyl 6-[2-[4-[6-(3,4-dimethoxyphenyl)pyridine-2-carbonyl]piperazin-1-yl]phenoxy]hexanoate
CID 139945105
ethyl 4-(2-bromophenoxy)butanoate
CID 15070114
3-[2-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid
CID 22399381
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
4-(2-phenoxyphenyl)piperazine-1-carboxylic acid
CID 69365600
4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoic acid
CID 119134368
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 78781102
ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 60636216

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid (CID 67053278) is 4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid is CCOC(=O)CCCOc1ccccc1N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid?
The InChIKey is LVJOOMDHMXNYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-2-23-16(20)8-5-13-24-15-7-4-3-6-14(15)18-9-11-19(12-10-18)17(21)22/h3-4,6-7H,2,5,8-13H2,1H3,(H,21,22).
What are the key properties of 4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid?
4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67053278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).