1-(1,4-dimethylpiperazin-2-yl)prop-2-en-1-one

C9H16N2O — CID 54062929

IUPAC1-(1,4-dimethylpiperazin-2-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CN(C)CCN1C
InChIInChI=1S/C9H16N2O/c1-4-9(12)8-7-10(2)5-6-11(8)3/h4,8H,1,5-7H2,2-3H3
InChIKeyMAZNNPAVCSGONU-UHFFFAOYSA-N
MW168.24 g/mol
LogP-0.01
Rot. Bonds2

About 1-(1,4-dimethylpiperazin-2-yl)prop-2-en-1-one

1-(1,4-dimethylpiperazin-2-yl)prop-2-en-1-one (PubChem CID 54062929) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(1,4-dimethylpiperazin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,4-dimethylpiperazin-2-yl)prop-2-en-1-one
PubChem CID54062929
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-(1,4-dimethylpiperazin-2-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CN(C)CCN1C
InChIInChI=1S/C9H16N2O/c1-4-9(12)8-7-10(2)5-6-11(8)3/h4,8H,1,5-7H2,2-3H3
InChIKeyMAZNNPAVCSGONU-UHFFFAOYSA-N
XLogP-0.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 5-0.01
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-(1,4-dimethylpiperazin-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(1,4-dimethylpiperazin-2-yl)prop-2-en-1-one (CID 54062929) is 1-(1,4-dimethylpiperazin-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1,4-dimethylpiperazin-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1,4-dimethylpiperazin-2-yl)prop-2-en-1-one is C=CC(=O)C1CN(C)CCN1C.
What is the InChIKey of 1-(1,4-dimethylpiperazin-2-yl)prop-2-en-1-one?
The InChIKey is MAZNNPAVCSGONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-4-9(12)8-7-10(2)5-6-11(8)3/h4,8H,1,5-7H2,2-3H3.
What are the key properties of 1-(1,4-dimethylpiperazin-2-yl)prop-2-en-1-one?
1-(1,4-dimethylpiperazin-2-yl)prop-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of -0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dimethylpiperazin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 54062929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).