2-ethyl-4-[(4-methylmorpholin-2-yl)methylamino]but-2-enoic acid

C12H22N2O3 — CID 103255453

IUPAC2-ethyl-4-[(4-methylmorpholin-2-yl)methylamino]but-2-enoic acid
SMILESCCC(=CCNCC1CN(C)CCO1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-3-10(12(15)16)4-5-13-8-11-9-14(2)6-7-17-11/h4,11,13H,3,5-9H2,1-2H3,(H,15,16)
InChIKeyIEIVVIJDSQWTJX-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.33
Rot. Bonds6

About 2-ethyl-4-[(4-methylmorpholin-2-yl)methylamino]but-2-enoic acid

2-ethyl-4-[(4-methylmorpholin-2-yl)methylamino]but-2-enoic acid (PubChem CID 103255453) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-ethyl-4-[(4-methylmorpholin-2-yl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[(4-methylmorpholin-2-yl)methylamino]but-2-enoic acid
PubChem CID103255453
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-ethyl-4-[(4-methylmorpholin-2-yl)methylamino]but-2-enoic acid
SMILESCCC(=CCNCC1CN(C)CCO1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-3-10(12(15)16)4-5-13-8-11-9-14(2)6-7-17-11/h4,11,13H,3,5-9H2,1-2H3,(H,15,16)
InChIKeyIEIVVIJDSQWTJX-UHFFFAOYSA-N
XLogP0.33
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.33
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'}

Analyze 2-ethyl-4-[(4-methylmorpholin-2-yl)methylamino]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(4-methylmorpholin-2-yl)methylamino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[(4-methylmorpholin-2-yl)methylamino]but-2-enoic acid (CID 103255453) is 2-ethyl-4-[(4-methylmorpholin-2-yl)methylamino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[(4-methylmorpholin-2-yl)methylamino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[(4-methylmorpholin-2-yl)methylamino]but-2-enoic acid is CCC(=CCNCC1CN(C)CCO1)C(=O)O.
What is the InChIKey of 2-ethyl-4-[(4-methylmorpholin-2-yl)methylamino]but-2-enoic acid?
The InChIKey is IEIVVIJDSQWTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-10(12(15)16)4-5-13-8-11-9-14(2)6-7-17-11/h4,11,13H,3,5-9H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-4-[(4-methylmorpholin-2-yl)methylamino]but-2-enoic acid?
2-ethyl-4-[(4-methylmorpholin-2-yl)methylamino]but-2-enoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(4-methylmorpholin-2-yl)methylamino]but-2-enoic acid is sourced from PubChem (CID 103255453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).