methyl (E)-4-[2-[2-aminoethyl(methyl)amino]ethylamino]-4-oxobut-2-enoate

C10H19N3O3 — CID 88927011

IUPACmethyl (E)-4-[2-[2-aminoethyl(methyl)amino]ethylamino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCCN(C)CCN
InChIInChI=1S/C10H19N3O3/c1-13(7-5-11)8-6-12-9(14)3-4-10(15)16-2/h3-4H,5-8,11H2,1-2H3,(H,12,14)/b4-3+
InChIKeyMKLXHMJGSRQROW-ONEGZZNKSA-N
MW229.28 g/mol
LogP-1.28
Rot. Bonds7

About methyl (E)-4-[2-[2-aminoethyl(methyl)amino]ethylamino]-4-oxobut-2-enoate

methyl (E)-4-[2-[2-aminoethyl(methyl)amino]ethylamino]-4-oxobut-2-enoate (PubChem CID 88927011) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl (E)-4-[2-[2-aminoethyl(methyl)amino]ethylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-[2-aminoethyl(methyl)amino]ethylamino]-4-oxobut-2-enoate
PubChem CID88927011
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Namemethyl (E)-4-[2-[2-aminoethyl(methyl)amino]ethylamino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCCN(C)CCN
InChIInChI=1S/C10H19N3O3/c1-13(7-5-11)8-6-12-9(14)3-4-10(15)16-2/h3-4H,5-8,11H2,1-2H3,(H,12,14)/b4-3+
InChIKeyMKLXHMJGSRQROW-ONEGZZNKSA-N
XLogP-1.28
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 methyl (E)-4-[2-[2-aminoethyl(methyl)amino]ethylamino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[2-[2-aminoethyl(methyl)amino]ethylamino]-4-oxobut-2-enoate (CID 88927011) is methyl (E)-4-[2-[2-aminoethyl(methyl)amino]ethylamino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-[2-aminoethyl(methyl)amino]ethylamino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[2-[2-aminoethyl(methyl)amino]ethylamino]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)NCCN(C)CCN.
What is the InChIKey of methyl (E)-4-[2-[2-aminoethyl(methyl)amino]ethylamino]-4-oxobut-2-enoate?
The InChIKey is MKLXHMJGSRQROW-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H19N3O3/c1-13(7-5-11)8-6-12-9(14)3-4-10(15)16-2/h3-4H,5-8,11H2,1-2H3,(H,12,14)/b4-3+.
What are the key properties of methyl (E)-4-[2-[2-aminoethyl(methyl)amino]ethylamino]-4-oxobut-2-enoate?
methyl (E)-4-[2-[2-aminoethyl(methyl)amino]ethylamino]-4-oxobut-2-enoate has a molecular weight of 229.28 g/mol, XLogP of -1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-[2-aminoethyl(methyl)amino]ethylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 88927011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).