1-[4-[2-(2-aminoethoxy)acetyl]piperazin-1-yl]-2-methylpropan-1-one

C12H23N3O3 — CID 79473074

IUPAC1-[4-[2-(2-aminoethoxy)acetyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)COCCN)CC1
InChIInChI=1S/C12H23N3O3/c1-10(2)12(17)15-6-4-14(5-7-15)11(16)9-18-8-3-13/h10H,3-9,13H2,1-2H3
InChIKeyIYPQCXBRBQLIFG-UHFFFAOYSA-N
MW257.33 g/mol
LogP-0.71
Rot. Bonds5

About 1-[4-[2-(2-aminoethoxy)acetyl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[2-(2-aminoethoxy)acetyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 79473074) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-[4-[2-(2-aminoethoxy)acetyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2-aminoethoxy)acetyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID79473074
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name1-[4-[2-(2-aminoethoxy)acetyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)COCCN)CC1
InChIInChI=1S/C12H23N3O3/c1-10(2)12(17)15-6-4-14(5-7-15)11(16)9-18-8-3-13/h10H,3-9,13H2,1-2H3
InChIKeyIYPQCXBRBQLIFG-UHFFFAOYSA-N
XLogP-0.71
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.71
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

N-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-2-methylpropanamide
CID 79473160
2-(2-aminoethoxy)-1-(4-propylpiperazin-1-yl)ethanone
CID 79463496
3-[4-[2-(2-aminoethoxy)acetyl]piperazin-1-yl]propanoic acid
CID 79473010
2-(2-aminoethoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103355882
1-[2-(2-aminoethoxy)acetyl]-N,N-dimethylpiperidine-4-carboxamide
CID 79474031
N-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]acetamide
CID 112701787
2-(2-aminoethoxy)-1-[4-(diethylaminomethyl)piperidin-1-yl]ethanone
CID 79473510
1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one
CID 43251783
2-(2-aminoethoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 79463430
2-(2-aminoethoxy)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114409715
2-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 61072901
2-ethyl-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 108547676

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-aminoethoxy)acetyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[2-(2-aminoethoxy)acetyl]piperazin-1-yl]-2-methylpropan-1-one (CID 79473074) is 1-[4-[2-(2-aminoethoxy)acetyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(2-aminoethoxy)acetyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[2-(2-aminoethoxy)acetyl]piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(C(=O)COCCN)CC1.
What is the InChIKey of 1-[4-[2-(2-aminoethoxy)acetyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is IYPQCXBRBQLIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-10(2)12(17)15-6-4-14(5-7-15)11(16)9-18-8-3-13/h10H,3-9,13H2,1-2H3.
What are the key properties of 1-[4-[2-(2-aminoethoxy)acetyl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[2-(2-aminoethoxy)acetyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 257.33 g/mol, XLogP of -0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-aminoethoxy)acetyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 79473074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).