methyl 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoate

C12H22N2O3 — CID 77100770

IUPACmethyl 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoate
SMILESCCC(=CCN(CC)CC(=O)NC)C(=O)OC
InChIInChI=1S/C12H22N2O3/c1-5-10(12(16)17-4)7-8-14(6-2)9-11(15)13-3/h7H,5-6,8-9H2,1-4H3,(H,13,15)
InChIKeyXBDKNCQOELFYID-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.56
Rot. Bonds7

About methyl 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoate

methyl 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoate (PubChem CID 77100770) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoate
PubChem CID77100770
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoate
SMILESCCC(=CCN(CC)CC(=O)NC)C(=O)OC
InChIInChI=1S/C12H22N2O3/c1-5-10(12(16)17-4)7-8-14(6-2)9-11(15)13-3/h7H,5-6,8-9H2,1-4H3,(H,13,15)
InChIKeyXBDKNCQOELFYID-UHFFFAOYSA-N
XLogP0.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoate (CID 77100770) is methyl 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoate is CCC(=CCN(CC)CC(=O)NC)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoate?
The InChIKey is XBDKNCQOELFYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-10(12(16)17-4)7-8-14(6-2)9-11(15)13-3/h7H,5-6,8-9H2,1-4H3,(H,13,15).
What are the key properties of methyl 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoate?
methyl 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoate has a molecular weight of 242.32 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoate is sourced from PubChem (CID 77100770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).