methyl 3-(4-ethylpiperazin-1-yl)prop-2-enoate

C10H18N2O2 — CID 79889270

IUPACmethyl 3-(4-ethylpiperazin-1-yl)prop-2-enoate
SMILESCCN1CCN(C=CC(=O)OC)CC1
InChIInChI=1S/C10H18N2O2/c1-3-11-6-8-12(9-7-11)5-4-10(13)14-2/h4-5H,3,6-9H2,1-2H3
InChIKeyLTHWBGCEEXGUOK-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.31
Rot. Bonds3

About methyl 3-(4-ethylpiperazin-1-yl)prop-2-enoate

methyl 3-(4-ethylpiperazin-1-yl)prop-2-enoate (PubChem CID 79889270) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is methyl 3-(4-ethylpiperazin-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4-ethylpiperazin-1-yl)prop-2-enoate
PubChem CID79889270
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Namemethyl 3-(4-ethylpiperazin-1-yl)prop-2-enoate
SMILESCCN1CCN(C=CC(=O)OC)CC1
InChIInChI=1S/C10H18N2O2/c1-3-11-6-8-12(9-7-11)5-4-10(13)14-2/h4-5H,3,6-9H2,1-2H3
InChIKeyLTHWBGCEEXGUOK-UHFFFAOYSA-N
XLogP0.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
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 ≤ 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 methyl 3-(4-ethylpiperazin-1-yl)prop-2-enoate?
The IUPAC name of methyl 3-(4-ethylpiperazin-1-yl)prop-2-enoate (CID 79889270) is methyl 3-(4-ethylpiperazin-1-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(4-ethylpiperazin-1-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(4-ethylpiperazin-1-yl)prop-2-enoate is CCN1CCN(C=CC(=O)OC)CC1.
What is the InChIKey of methyl 3-(4-ethylpiperazin-1-yl)prop-2-enoate?
The InChIKey is LTHWBGCEEXGUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-3-11-6-8-12(9-7-11)5-4-10(13)14-2/h4-5H,3,6-9H2,1-2H3.
What are the key properties of methyl 3-(4-ethylpiperazin-1-yl)prop-2-enoate?
methyl 3-(4-ethylpiperazin-1-yl)prop-2-enoate has a molecular weight of 198.27 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-ethylpiperazin-1-yl)prop-2-enoate is sourced from PubChem (CID 79889270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).