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

C20H34N2O7 — CID 176880631

IUPAC2-[2-[2-[2-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCOCCOCCOCCOC(=O)/C=C/N1CCN(C)CC1
InChIInChI=1S/C20H34N2O7/c1-3-4-19(23)28-17-15-26-13-11-25-12-14-27-16-18-29-20(24)5-6-22-9-7-21(2)8-10-22/h3-6H,7-18H2,1-2H3/b4-3+,6-5+
InChIKeyWIJQKVAIOULTDO-VNKDHWASSA-N
MW414.50 g/mol
LogP0.46
Rot. Bonds15

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

2-[2-[2-[2-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl (E)-but-2-enoate (PubChem CID 176880631) has the molecular formula C20H34N2O7 and a molecular weight of 414.50 g/mol. Its IUPAC name is 2-[2-[2-[2-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl (E)-but-2-enoate.

Molecular Properties

Compound Name2-[2-[2-[2-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl (E)-but-2-enoate
PubChem CID176880631
Molecular FormulaC20H34N2O7
Molecular Weight414.50 g/mol
Exact Mass414.24
IUPAC Name2-[2-[2-[2-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCOCCOCCOCCOC(=O)/C=C/N1CCN(C)CC1
InChIInChI=1S/C20H34N2O7/c1-3-4-19(23)28-17-15-26-13-11-25-12-14-27-16-18-29-20(24)5-6-22-9-7-21(2)8-10-22/h3-6H,7-18H2,1-2H3/b4-3+,6-5+
InChIKeyWIJQKVAIOULTDO-VNKDHWASSA-N
XLogP0.46
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxybutyl (E)-but-2-enoate
CID 176880473
ethyl (E)-3-(4-methylpiperazin-1-yl)prop-2-enoate
CID 15300719
2-(2-methoxyethoxy)ethyl (Z)-but-2-enoate
CID 5385708
(E)-4-[2-[2-[2-[2-[(E)-but-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-eneperoxoic acid
CID 146427567
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
3-[(E)-3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]prop-2-enoyl]oxybutyl (E)-but-2-enoate
CID 176880645
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
2-(2-isocyanatoethoxy)ethyl (E)-but-2-enoate
CID 90352979
2-[4-[(E)-but-2-enoyl]piperazin-1-yl]ethyl (E)-but-2-enoate
CID 6283253
6-[(E)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enoyl]oxyhexyl (E)-but-2-enoate
CID 176880557
2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 59193459
3-methylbutyl (Z)-but-2-enoate
CID 93481892

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl (E)-but-2-enoate?
The IUPAC name of 2-[2-[2-[2-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl (E)-but-2-enoate (CID 176880631) is 2-[2-[2-[2-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl (E)-but-2-enoate.
What is the SMILES notation for 2-[2-[2-[2-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl (E)-but-2-enoate?
The canonical SMILES for 2-[2-[2-[2-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl (E)-but-2-enoate is C/C=C/C(=O)OCCOCCOCCOCCOC(=O)/C=C/N1CCN(C)CC1.
What is the InChIKey of 2-[2-[2-[2-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl (E)-but-2-enoate?
The InChIKey is WIJQKVAIOULTDO-VNKDHWASSA-N. The full InChI is InChI=1S/C20H34N2O7/c1-3-4-19(23)28-17-15-26-13-11-25-12-14-27-16-18-29-20(24)5-6-22-9-7-21(2)8-10-22/h3-6H,7-18H2,1-2H3/b4-3+,6-5+.
What are the key properties of 2-[2-[2-[2-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl (E)-but-2-enoate?
2-[2-[2-[2-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl (E)-but-2-enoate has a molecular weight of 414.50 g/mol, XLogP of 0.46, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl (E)-but-2-enoate is sourced from PubChem (CID 176880631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).