2-[4-[2-[(E)-but-2-enoyl]oxyethyl]piperazin-1-yl]ethyl (E)-but-2-enoate;dihydrochloride

C16H28Cl2N2O4 — CID 138319434

IUPAC2-[4-[2-[(E)-but-2-enoyl]oxyethyl]piperazin-1-yl]ethyl (E)-but-2-enoate;dihydrochloride
SMILESC/C=C/C(=O)OCCN1CCN(CCOC(=O)/C=C/C)CC1.Cl.Cl
InChIInChI=1S/C16H26N2O4.2ClH/c1-3-5-15(19)21-13-11-17-7-9-18(10-8-17)12-14-22-16(20)6-4-2;;/h3-6H,7-14H2,1-2H3;2*1H/b5-3+,6-4+;;
InChIKeyVBBSDDVKQORLEP-ZOGBMKMPSA-N
MW383.32 g/mol
LogP1.69
Rot. Bonds8

About 2-[4-[2-[(E)-but-2-enoyl]oxyethyl]piperazin-1-yl]ethyl (E)-but-2-enoate;dihydrochloride

2-[4-[2-[(E)-but-2-enoyl]oxyethyl]piperazin-1-yl]ethyl (E)-but-2-enoate;dihydrochloride (PubChem CID 138319434) has the molecular formula C16H28Cl2N2O4 and a molecular weight of 383.32 g/mol. Its IUPAC name is 2-[4-[2-[(E)-but-2-enoyl]oxyethyl]piperazin-1-yl]ethyl (E)-but-2-enoate;dihydrochloride.

Molecular Properties

Compound Name2-[4-[2-[(E)-but-2-enoyl]oxyethyl]piperazin-1-yl]ethyl (E)-but-2-enoate;dihydrochloride
PubChem CID138319434
Molecular FormulaC16H28Cl2N2O4
Molecular Weight383.32 g/mol
Exact Mass382.14
IUPAC Name2-[4-[2-[(E)-but-2-enoyl]oxyethyl]piperazin-1-yl]ethyl (E)-but-2-enoate;dihydrochloride
SMILESC/C=C/C(=O)OCCN1CCN(CCOC(=O)/C=C/C)CC1.Cl.Cl
InChIInChI=1S/C16H26N2O4.2ClH/c1-3-5-15(19)21-13-11-17-7-9-18(10-8-17)12-14-22-16(20)6-4-2;;/h3-6H,7-14H2,1-2H3;2*1H/b5-3+,6-4+;;
InChIKeyVBBSDDVKQORLEP-ZOGBMKMPSA-N
XLogP1.69
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 51.69
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 2-[4-[2-[(E)-but-2-enoyl]oxyethyl]piperazin-1-yl]ethyl (E)-but-2-enoate;dihydrochloride?
The IUPAC name of 2-[4-[2-[(E)-but-2-enoyl]oxyethyl]piperazin-1-yl]ethyl (E)-but-2-enoate;dihydrochloride (CID 138319434) is 2-[4-[2-[(E)-but-2-enoyl]oxyethyl]piperazin-1-yl]ethyl (E)-but-2-enoate;dihydrochloride.
What is the SMILES notation for 2-[4-[2-[(E)-but-2-enoyl]oxyethyl]piperazin-1-yl]ethyl (E)-but-2-enoate;dihydrochloride?
The canonical SMILES for 2-[4-[2-[(E)-but-2-enoyl]oxyethyl]piperazin-1-yl]ethyl (E)-but-2-enoate;dihydrochloride is C/C=C/C(=O)OCCN1CCN(CCOC(=O)/C=C/C)CC1.Cl.Cl.
What is the InChIKey of 2-[4-[2-[(E)-but-2-enoyl]oxyethyl]piperazin-1-yl]ethyl (E)-but-2-enoate;dihydrochloride?
The InChIKey is VBBSDDVKQORLEP-ZOGBMKMPSA-N. The full InChI is InChI=1S/C16H26N2O4.2ClH/c1-3-5-15(19)21-13-11-17-7-9-18(10-8-17)12-14-22-16(20)6-4-2;;/h3-6H,7-14H2,1-2H3;2*1H/b5-3+,6-4+;;.
What are the key properties of 2-[4-[2-[(E)-but-2-enoyl]oxyethyl]piperazin-1-yl]ethyl (E)-but-2-enoate;dihydrochloride?
2-[4-[2-[(E)-but-2-enoyl]oxyethyl]piperazin-1-yl]ethyl (E)-but-2-enoate;dihydrochloride has a molecular weight of 383.32 g/mol, XLogP of 1.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(E)-but-2-enoyl]oxyethyl]piperazin-1-yl]ethyl (E)-but-2-enoate;dihydrochloride is sourced from PubChem (CID 138319434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).