2-ethyl-4-(2-morpholin-4-ylethylamino)but-2-enoic acid

C12H22N2O3 — CID 103235771

IUPAC2-ethyl-4-(2-morpholin-4-ylethylamino)but-2-enoic acid
SMILESCCC(=CCNCCN1CCOCC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-2-11(12(15)16)3-4-13-5-6-14-7-9-17-10-8-14/h3,13H,2,4-10H2,1H3,(H,15,16)
InChIKeyDULFSFWQVPWURM-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.33
Rot. Bonds7

About 2-ethyl-4-(2-morpholin-4-ylethylamino)but-2-enoic acid

2-ethyl-4-(2-morpholin-4-ylethylamino)but-2-enoic acid (PubChem CID 103235771) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-ethyl-4-(2-morpholin-4-ylethylamino)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(2-morpholin-4-ylethylamino)but-2-enoic acid
PubChem CID103235771
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-ethyl-4-(2-morpholin-4-ylethylamino)but-2-enoic acid
SMILESCCC(=CCNCCN1CCOCC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-2-11(12(15)16)3-4-13-5-6-14-7-9-17-10-8-14/h3,13H,2,4-10H2,1H3,(H,15,16)
InChIKeyDULFSFWQVPWURM-UHFFFAOYSA-N
XLogP0.33
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2-morpholin-4-ylethylamino)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(2-morpholin-4-ylethylamino)but-2-enoic acid (CID 103235771) is 2-ethyl-4-(2-morpholin-4-ylethylamino)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(2-morpholin-4-ylethylamino)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(2-morpholin-4-ylethylamino)but-2-enoic acid is CCC(=CCNCCN1CCOCC1)C(=O)O.
What is the InChIKey of 2-ethyl-4-(2-morpholin-4-ylethylamino)but-2-enoic acid?
The InChIKey is DULFSFWQVPWURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-2-11(12(15)16)3-4-13-5-6-14-7-9-17-10-8-14/h3,13H,2,4-10H2,1H3,(H,15,16).
What are the key properties of 2-ethyl-4-(2-morpholin-4-ylethylamino)but-2-enoic acid?
2-ethyl-4-(2-morpholin-4-ylethylamino)but-2-enoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-morpholin-4-ylethylamino)but-2-enoic acid is sourced from PubChem (CID 103235771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).