2-[2-(prop-2-enoylamino)ethylamino]ethyl 2-methylpropanoate

C11H20N2O3 — CID 139438024

IUPAC2-[2-(prop-2-enoylamino)ethylamino]ethyl 2-methylpropanoate
SMILESC=CC(=O)NCCNCCOC(=O)C(C)C
InChIInChI=1S/C11H20N2O3/c1-4-10(14)13-6-5-12-7-8-16-11(15)9(2)3/h4,9,12H,1,5-8H2,2-3H3,(H,13,14)
InChIKeyKJBGOGFKNMOMSI-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.08
Rot. Bonds8

About 2-[2-(prop-2-enoylamino)ethylamino]ethyl 2-methylpropanoate

2-[2-(prop-2-enoylamino)ethylamino]ethyl 2-methylpropanoate (PubChem CID 139438024) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[2-(prop-2-enoylamino)ethylamino]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[2-(prop-2-enoylamino)ethylamino]ethyl 2-methylpropanoate
PubChem CID139438024
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name2-[2-(prop-2-enoylamino)ethylamino]ethyl 2-methylpropanoate
SMILESC=CC(=O)NCCNCCOC(=O)C(C)C
InChIInChI=1S/C11H20N2O3/c1-4-10(14)13-6-5-12-7-8-16-11(15)9(2)3/h4,9,12H,1,5-8H2,2-3H3,(H,13,14)
InChIKeyKJBGOGFKNMOMSI-UHFFFAOYSA-N
XLogP0.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(prop-2-enoylamino)ethylamino]ethyl 2-methylpropanoate?
The IUPAC name of 2-[2-(prop-2-enoylamino)ethylamino]ethyl 2-methylpropanoate (CID 139438024) is 2-[2-(prop-2-enoylamino)ethylamino]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[2-(prop-2-enoylamino)ethylamino]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[2-(prop-2-enoylamino)ethylamino]ethyl 2-methylpropanoate is C=CC(=O)NCCNCCOC(=O)C(C)C.
What is the InChIKey of 2-[2-(prop-2-enoylamino)ethylamino]ethyl 2-methylpropanoate?
The InChIKey is KJBGOGFKNMOMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-4-10(14)13-6-5-12-7-8-16-11(15)9(2)3/h4,9,12H,1,5-8H2,2-3H3,(H,13,14).
What are the key properties of 2-[2-(prop-2-enoylamino)ethylamino]ethyl 2-methylpropanoate?
2-[2-(prop-2-enoylamino)ethylamino]ethyl 2-methylpropanoate has a molecular weight of 228.29 g/mol, XLogP of 0.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(prop-2-enoylamino)ethylamino]ethyl 2-methylpropanoate is sourced from PubChem (CID 139438024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).