ethyl (E)-3-(4-methylpiperazin-1-yl)prop-2-enoate

C10H18N2O2 — CID 15300719

IUPACethyl (E)-3-(4-methylpiperazin-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/N1CCN(C)CC1
InChIInChI=1S/C10H18N2O2/c1-3-14-10(13)4-5-12-8-6-11(2)7-9-12/h4-5H,3,6-9H2,1-2H3/b5-4+
InChIKeyDUBHHJUTLHCZTN-SNAWJCMRSA-N
MW198.27 g/mol
LogP0.31
Rot. Bonds3

About ethyl (E)-3-(4-methylpiperazin-1-yl)prop-2-enoate

ethyl (E)-3-(4-methylpiperazin-1-yl)prop-2-enoate (PubChem CID 15300719) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is ethyl (E)-3-(4-methylpiperazin-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-methylpiperazin-1-yl)prop-2-enoate
PubChem CID15300719
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nameethyl (E)-3-(4-methylpiperazin-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/N1CCN(C)CC1
InChIInChI=1S/C10H18N2O2/c1-3-14-10(13)4-5-12-8-6-11(2)7-9-12/h4-5H,3,6-9H2,1-2H3/b5-4+
InChIKeyDUBHHJUTLHCZTN-SNAWJCMRSA-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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Related Compounds

2-[2-[2-[2-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl (E)-but-2-enoate
CID 176880631
3-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxybutyl (E)-but-2-enoate
CID 176880473
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
propyl (E)-3-[4-[(E)-3-[4-[(E)-3-[4-[(E)-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoyl]oxybutoxy]-3-oxoprop-1-enyl]piperazin-1-yl]prop-2-enoate
CID 176880725
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (E)-3-(2-oxo-1,3-oxazolidin-3-yl)prop-2-enoate
CID 101460562
1-O-ethyl 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) but-2-enedioate
CID 54340280
ethyl (E)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]but-2-enoate
CID 80549712
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
ethyl (2S)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-2-carboxylate
CID 121013040
ethyl (Z)-pent-2-en-4-ynoate
CID 10887897

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-methylpiperazin-1-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-methylpiperazin-1-yl)prop-2-enoate (CID 15300719) is ethyl (E)-3-(4-methylpiperazin-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-methylpiperazin-1-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-methylpiperazin-1-yl)prop-2-enoate is CCOC(=O)/C=C/N1CCN(C)CC1.
What is the InChIKey of ethyl (E)-3-(4-methylpiperazin-1-yl)prop-2-enoate?
The InChIKey is DUBHHJUTLHCZTN-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-3-14-10(13)4-5-12-8-6-11(2)7-9-12/h4-5H,3,6-9H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-3-(4-methylpiperazin-1-yl)prop-2-enoate?
ethyl (E)-3-(4-methylpiperazin-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 ethyl (E)-3-(4-methylpiperazin-1-yl)prop-2-enoate is sourced from PubChem (CID 15300719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).