4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-ethylbut-2-enoic acid

C12H22N2O3 — CID 77100881

IUPAC4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN(CC)CC(=O)N(C)C)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-5-10(12(16)17)7-8-14(6-2)9-11(15)13(3)4/h7H,5-6,8-9H2,1-4H3,(H,16,17)
InChIKeyTXGKEDQYBWRLCG-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.82
Rot. Bonds7

About 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-ethylbut-2-enoic acid

4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-ethylbut-2-enoic acid (PubChem CID 77100881) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-ethylbut-2-enoic acid
PubChem CID77100881
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN(CC)CC(=O)N(C)C)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-5-10(12(16)17)7-8-14(6-2)9-11(15)13(3)4/h7H,5-6,8-9H2,1-4H3,(H,16,17)
InChIKeyTXGKEDQYBWRLCG-UHFFFAOYSA-N
XLogP0.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-ethylbut-2-enoic acid?
The IUPAC name of 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-ethylbut-2-enoic acid (CID 77100881) is 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-ethylbut-2-enoic acid is CCC(=CCN(CC)CC(=O)N(C)C)C(=O)O.
What is the InChIKey of 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-ethylbut-2-enoic acid?
The InChIKey is TXGKEDQYBWRLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-10(12(16)17)7-8-14(6-2)9-11(15)13(3)4/h7H,5-6,8-9H2,1-4H3,(H,16,17).
What are the key properties of 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-ethylbut-2-enoic acid?
4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-ethylbut-2-enoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77100881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).