methyl 2-ethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]but-2-enoate

C13H24N2O3 — CID 77100992

IUPACmethyl 2-ethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]but-2-enoate
SMILESCCCNC(=O)CN(C)CC=C(CC)C(=O)OC
InChIInChI=1S/C13H24N2O3/c1-5-8-14-12(16)10-15(3)9-7-11(6-2)13(17)18-4/h7H,5-6,8-10H2,1-4H3,(H,14,16)
InChIKeyMESYCRGOZCZINC-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.95
Rot. Bonds8

About methyl 2-ethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]but-2-enoate

methyl 2-ethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]but-2-enoate (PubChem CID 77100992) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is methyl 2-ethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]but-2-enoate
PubChem CID77100992
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Namemethyl 2-ethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]but-2-enoate
SMILESCCCNC(=O)CN(C)CC=C(CC)C(=O)OC
InChIInChI=1S/C13H24N2O3/c1-5-8-14-12(16)10-15(3)9-7-11(6-2)13(17)18-4/h7H,5-6,8-10H2,1-4H3,(H,14,16)
InChIKeyMESYCRGOZCZINC-UHFFFAOYSA-N
XLogP0.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.95
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-[methyl-[2-oxo-2-(propylamino)ethyl]amino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]but-2-enoate (CID 77100992) is methyl 2-ethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]but-2-enoate is CCCNC(=O)CN(C)CC=C(CC)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]but-2-enoate?
The InChIKey is MESYCRGOZCZINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-5-8-14-12(16)10-15(3)9-7-11(6-2)13(17)18-4/h7H,5-6,8-10H2,1-4H3,(H,14,16).
What are the key properties of methyl 2-ethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]but-2-enoate?
methyl 2-ethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]but-2-enoate has a molecular weight of 256.35 g/mol, XLogP of 0.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]but-2-enoate is sourced from PubChem (CID 77100992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).