2-[(Z)-3-(methylamino)but-2-enoyl]oxyethyl (Z)-3-(methylamino)but-2-enoate

C12H20N2O4 — CID 88715012

IUPAC2-[(Z)-3-(methylamino)but-2-enoyl]oxyethyl (Z)-3-(methylamino)but-2-enoate
SMILESCN/C(C)=C\C(=O)OCCOC(=O)/C=C(/C)NC
InChIInChI=1S/C12H20N2O4/c1-9(13-3)7-11(15)17-5-6-18-12(16)8-10(2)14-4/h7-8,13-14H,5-6H2,1-4H3/b9-7-,10-8-
InChIKeyXGZKMDFQFGEAMB-XOHWUJONSA-N
MW256.30 g/mol
LogP0.32
Rot. Bonds7

About 2-[(Z)-3-(methylamino)but-2-enoyl]oxyethyl (Z)-3-(methylamino)but-2-enoate

2-[(Z)-3-(methylamino)but-2-enoyl]oxyethyl (Z)-3-(methylamino)but-2-enoate (PubChem CID 88715012) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-[(Z)-3-(methylamino)but-2-enoyl]oxyethyl (Z)-3-(methylamino)but-2-enoate.

Molecular Properties

Compound Name2-[(Z)-3-(methylamino)but-2-enoyl]oxyethyl (Z)-3-(methylamino)but-2-enoate
PubChem CID88715012
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2-[(Z)-3-(methylamino)but-2-enoyl]oxyethyl (Z)-3-(methylamino)but-2-enoate
SMILESCN/C(C)=C\C(=O)OCCOC(=O)/C=C(/C)NC
InChIInChI=1S/C12H20N2O4/c1-9(13-3)7-11(15)17-5-6-18-12(16)8-10(2)14-4/h7-8,13-14H,5-6H2,1-4H3/b9-7-,10-8-
InChIKeyXGZKMDFQFGEAMB-XOHWUJONSA-N
XLogP0.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methanamine;2-(2-methylprop-2-enoyloxy)ethyl (Z)-3-(methylamino)but-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate
CID 158387580
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-methylbut-2-enoate
CID 141061344
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-methylbut-2-enoate
CID 141192145
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-methylbut-2-enoate
CID 141080545
2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-methylbut-2-enoate
CID 141192139
3-(3-aminobut-2-enoyloxy)propyl 3-aminobut-2-enoate
CID 141001052
prop-2-enyl (Z)-4-(methylamino)-2-methylidenepent-3-enoate
CID 134502038
ethyl (E)-3-(2,2-dimethylhydrazinyl)but-2-enoate
CID 10057986
ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]propylamino]but-2-enoate
CID 5291465
1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
CID 175490226
ethyl 3-(2-hydroxyethylamino)but-2-enoate
CID 5235449
prop-2-enyl (Z)-4-(methylamino)-2-methyliminopent-3-enoate
CID 137444605

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-(methylamino)but-2-enoyl]oxyethyl (Z)-3-(methylamino)but-2-enoate?
The IUPAC name of 2-[(Z)-3-(methylamino)but-2-enoyl]oxyethyl (Z)-3-(methylamino)but-2-enoate (CID 88715012) is 2-[(Z)-3-(methylamino)but-2-enoyl]oxyethyl (Z)-3-(methylamino)but-2-enoate.
What is the SMILES notation for 2-[(Z)-3-(methylamino)but-2-enoyl]oxyethyl (Z)-3-(methylamino)but-2-enoate?
The canonical SMILES for 2-[(Z)-3-(methylamino)but-2-enoyl]oxyethyl (Z)-3-(methylamino)but-2-enoate is CN/C(C)=C\C(=O)OCCOC(=O)/C=C(/C)NC.
What is the InChIKey of 2-[(Z)-3-(methylamino)but-2-enoyl]oxyethyl (Z)-3-(methylamino)but-2-enoate?
The InChIKey is XGZKMDFQFGEAMB-XOHWUJONSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-9(13-3)7-11(15)17-5-6-18-12(16)8-10(2)14-4/h7-8,13-14H,5-6H2,1-4H3/b9-7-,10-8-.
What are the key properties of 2-[(Z)-3-(methylamino)but-2-enoyl]oxyethyl (Z)-3-(methylamino)but-2-enoate?
2-[(Z)-3-(methylamino)but-2-enoyl]oxyethyl (Z)-3-(methylamino)but-2-enoate has a molecular weight of 256.30 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-(methylamino)but-2-enoyl]oxyethyl (Z)-3-(methylamino)but-2-enoate is sourced from PubChem (CID 88715012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).