1-[4-(1-methoxyethyl)piperazin-1-yl]prop-2-en-1-one

C10H18N2O2 — CID 139338104

IUPAC1-[4-(1-methoxyethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)OC)CC1
InChIInChI=1S/C10H18N2O2/c1-4-10(13)12-7-5-11(6-8-12)9(2)14-3/h4,9H,1,5-8H2,2-3H3
InChIKeyVVIZWKRMRNSYHY-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.31
Rot. Bonds3

About 1-[4-(1-methoxyethyl)piperazin-1-yl]prop-2-en-1-one

1-[4-(1-methoxyethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 139338104) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 1-[4-(1-methoxyethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(1-methoxyethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID139338104
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name1-[4-(1-methoxyethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)OC)CC1
InChIInChI=1S/C10H18N2O2/c1-4-10(13)12-7-5-11(6-8-12)9(2)14-3/h4,9H,1,5-8H2,2-3H3
InChIKeyVVIZWKRMRNSYHY-UHFFFAOYSA-N
XLogP0.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methoxyethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(1-methoxyethyl)piperazin-1-yl]prop-2-en-1-one (CID 139338104) is 1-[4-(1-methoxyethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(1-methoxyethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(1-methoxyethyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(C)OC)CC1.
What is the InChIKey of 1-[4-(1-methoxyethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is VVIZWKRMRNSYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-4-10(13)12-7-5-11(6-8-12)9(2)14-3/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 1-[4-(1-methoxyethyl)piperazin-1-yl]prop-2-en-1-one?
1-[4-(1-methoxyethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 198.27 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methoxyethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139338104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).