2-[4-[2-ethoxyethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid

C13H25N3O4 — CID 81058100

IUPAC2-[4-[2-ethoxyethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
SMILESCCOCCN(C)C(=O)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C13H25N3O4/c1-4-20-10-9-14(3)13(19)16-7-5-15(6-8-16)11(2)12(17)18/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyAYBPZFWZHCVUOL-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.17
Rot. Bonds6

About 2-[4-[2-ethoxyethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid

2-[4-[2-ethoxyethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid (PubChem CID 81058100) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[4-[2-ethoxyethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[2-ethoxyethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
PubChem CID81058100
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name2-[4-[2-ethoxyethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
SMILESCCOCCN(C)C(=O)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C13H25N3O4/c1-4-20-10-9-14(3)13(19)16-7-5-15(6-8-16)11(2)12(17)18/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyAYBPZFWZHCVUOL-UHFFFAOYSA-N
XLogP0.17
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[ethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 62311309
2-[4-[2-hydroxyethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 62309701
2-[4-[methyl(2-methylsulfonylethyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 79846116
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)propanoic acid
CID 94396893
2-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 104552966
2-[4-[methyl(pentan-2-yl)carbamoyl]piperazin-1-yl]propanoic acid
CID 62311696
1-[2-ethoxyethyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 81056899
N-(2-ethoxyethyl)-N,2-dimethylpropanamide
CID 11423854
2-[4-[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 62311511
(2S)-2-[4-(ethoxymethyl)piperidin-1-yl]propanoic acid
CID 129354224
(2R)-2-[4-(ethoxymethyl)piperidin-1-yl]propanoic acid
CID 129354223
2-[1-[2-ethoxyethyl(methyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102659048

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethoxyethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[2-ethoxyethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid (CID 81058100) is 2-[4-[2-ethoxyethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[2-ethoxyethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[2-ethoxyethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid is CCOCCN(C)C(=O)N1CCN(C(C)C(=O)O)CC1.
What is the InChIKey of 2-[4-[2-ethoxyethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid?
The InChIKey is AYBPZFWZHCVUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-4-20-10-9-14(3)13(19)16-7-5-15(6-8-16)11(2)12(17)18/h11H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[4-[2-ethoxyethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid?
2-[4-[2-ethoxyethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethoxyethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 81058100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).