(4-methylpiperazin-1-yl)methyl prop-2-enoate

C9H16N2O2 — CID 139357199

IUPAC(4-methylpiperazin-1-yl)methyl prop-2-enoate
SMILESC=CC(=O)OCN1CCN(C)CC1
InChIInChI=1S/C9H16N2O2/c1-3-9(12)13-8-11-6-4-10(2)5-7-11/h3H,1,4-8H2,2H3
InChIKeyXGWLHCHLEHPVCX-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.08
Rot. Bonds3

About (4-methylpiperazin-1-yl)methyl prop-2-enoate

(4-methylpiperazin-1-yl)methyl prop-2-enoate (PubChem CID 139357199) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)methyl prop-2-enoate.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)methyl prop-2-enoate
PubChem CID139357199
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name(4-methylpiperazin-1-yl)methyl prop-2-enoate
SMILESC=CC(=O)OCN1CCN(C)CC1
InChIInChI=1S/C9H16N2O2/c1-3-9(12)13-8-11-6-4-10(2)5-7-11/h3H,1,4-8H2,2H3
InChIKeyXGWLHCHLEHPVCX-UHFFFAOYSA-N
XLogP-0.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4-methylpiperazin-1-yl)methyl prop-2-enoate?
The IUPAC name of (4-methylpiperazin-1-yl)methyl prop-2-enoate (CID 139357199) is (4-methylpiperazin-1-yl)methyl prop-2-enoate.
What is the SMILES notation for (4-methylpiperazin-1-yl)methyl prop-2-enoate?
The canonical SMILES for (4-methylpiperazin-1-yl)methyl prop-2-enoate is C=CC(=O)OCN1CCN(C)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)methyl prop-2-enoate?
The InChIKey is XGWLHCHLEHPVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-3-9(12)13-8-11-6-4-10(2)5-7-11/h3H,1,4-8H2,2H3.
What are the key properties of (4-methylpiperazin-1-yl)methyl prop-2-enoate?
(4-methylpiperazin-1-yl)methyl prop-2-enoate has a molecular weight of 184.24 g/mol, XLogP of -0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)methyl prop-2-enoate is sourced from PubChem (CID 139357199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).