3-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxybutyl (E)-but-2-enoate

C16H26N2O4 — CID 176880473

IUPAC3-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxybutyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCC(C)OC(=O)/C=C/N1CCN(C)CC1
InChIInChI=1S/C16H26N2O4/c1-4-5-15(19)21-13-7-14(2)22-16(20)6-8-18-11-9-17(3)10-12-18/h4-6,8,14H,7,9-13H2,1-3H3/b5-4+,8-6+
InChIKeyWTSZBRFOHDHQLP-DVBIZMGNSA-N
MW310.39 g/mol
LogP1.19
Rot. Bonds7

About 3-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxybutyl (E)-but-2-enoate

3-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxybutyl (E)-but-2-enoate (PubChem CID 176880473) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is 3-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxybutyl (E)-but-2-enoate.

Molecular Properties

Compound Name3-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxybutyl (E)-but-2-enoate
PubChem CID176880473
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name3-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxybutyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCC(C)OC(=O)/C=C/N1CCN(C)CC1
InChIInChI=1S/C16H26N2O4/c1-4-5-15(19)21-13-7-14(2)22-16(20)6-8-18-11-9-17(3)10-12-18/h4-6,8,14H,7,9-13H2,1-3H3/b5-4+,8-6+
InChIKeyWTSZBRFOHDHQLP-DVBIZMGNSA-N
XLogP1.19
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxybutyl (E)-but-2-enoate?
The IUPAC name of 3-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxybutyl (E)-but-2-enoate (CID 176880473) is 3-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxybutyl (E)-but-2-enoate.
What is the SMILES notation for 3-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxybutyl (E)-but-2-enoate?
The canonical SMILES for 3-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxybutyl (E)-but-2-enoate is C/C=C/C(=O)OCCC(C)OC(=O)/C=C/N1CCN(C)CC1.
What is the InChIKey of 3-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxybutyl (E)-but-2-enoate?
The InChIKey is WTSZBRFOHDHQLP-DVBIZMGNSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-4-5-15(19)21-13-7-14(2)22-16(20)6-8-18-11-9-17(3)10-12-18/h4-6,8,14H,7,9-13H2,1-3H3/b5-4+,8-6+.
What are the key properties of 3-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxybutyl (E)-but-2-enoate?
3-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxybutyl (E)-but-2-enoate has a molecular weight of 310.39 g/mol, XLogP of 1.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxybutyl (E)-but-2-enoate is sourced from PubChem (CID 176880473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).