1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone

C12H19N3O3 — CID 79286675

IUPAC1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)N1CCN(C(=O)COC)CC1
InChIInChI=1S/C12H19N3O3/c1-3-4-13-9-11(16)14-5-7-15(8-6-14)12(17)10-18-2/h1,13H,4-10H2,2H3
InChIKeyYHVOXXDTENHAQV-UHFFFAOYSA-N
MW253.30 g/mol
LogP-1.47
Rot. Bonds5

About 1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone

1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone (PubChem CID 79286675) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone.

Molecular Properties

Compound Name1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone
PubChem CID79286675
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)N1CCN(C(=O)COC)CC1
InChIInChI=1S/C12H19N3O3/c1-3-4-13-9-11(16)14-5-7-15(8-6-14)12(17)10-18-2/h1,13H,4-10H2,2H3
InChIKeyYHVOXXDTENHAQV-UHFFFAOYSA-N
XLogP-1.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone?
The IUPAC name of 1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone (CID 79286675) is 1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone.
What is the SMILES notation for 1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone?
The canonical SMILES for 1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone is C#CCNCC(=O)N1CCN(C(=O)COC)CC1.
What is the InChIKey of 1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone?
The InChIKey is YHVOXXDTENHAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-4-13-9-11(16)14-5-7-15(8-6-14)12(17)10-18-2/h1,13H,4-10H2,2H3.
What are the key properties of 1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone?
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone has a molecular weight of 253.30 g/mol, XLogP of -1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone is sourced from PubChem (CID 79286675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).