4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-methylbut-2-enoic acid

C11H20N2O3 — CID 77074530

IUPAC4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-methylbut-2-enoic acid
SMILESCCNC(=O)CN(CC)CC=C(C)C(=O)O
InChIInChI=1S/C11H20N2O3/c1-4-12-10(14)8-13(5-2)7-6-9(3)11(15)16/h6H,4-5,7-8H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyZAQIFWRKJINZNZ-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.48
Rot. Bonds7

About 4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-methylbut-2-enoic acid

4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-methylbut-2-enoic acid (PubChem CID 77074530) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-methylbut-2-enoic acid
PubChem CID77074530
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-methylbut-2-enoic acid
SMILESCCNC(=O)CN(CC)CC=C(C)C(=O)O
InChIInChI=1S/C11H20N2O3/c1-4-12-10(14)8-13(5-2)7-6-9(3)11(15)16/h6H,4-5,7-8H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyZAQIFWRKJINZNZ-UHFFFAOYSA-N
XLogP0.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[3-(diethylamino)propyl-ethylamino]-2-methylbut-2-enoic acid
CID 102994735
4-[butyl(ethyl)amino]-2-methylbut-2-enoic acid
CID 77074839
4-[ethyl(2-ethylbutyl)amino]-2-methylbut-2-enoic acid
CID 77076086
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-methylbut-2-enoic acid
CID 79387617
2-[(3,3-dimethyl-2-oxobutyl)-ethylamino]-N-ethylacetamide
CID 62029161
N-ethyl-2-[ethyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]acetamide
CID 78795286
2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoic acid
CID 77100771
4-[ethyl(methyl)amino]-2-methylbut-2-enoic acid
CID 77075837
(Z)-4-[hydroxy(methyl)amino]-2-methylbut-2-enoic acid
CID 131276688
4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoic acid
CID 77075954
4-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid
CID 77076316
N-ethyl-2-[ethyl(methyl)amino]acetamide;hydrochloride
CID 130736747

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-methylbut-2-enoic acid (CID 77074530) is 4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-methylbut-2-enoic acid is CCNC(=O)CN(CC)CC=C(C)C(=O)O.
What is the InChIKey of 4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-methylbut-2-enoic acid?
The InChIKey is ZAQIFWRKJINZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-4-12-10(14)8-13(5-2)7-6-9(3)11(15)16/h6H,4-5,7-8H2,1-3H3,(H,12,14)(H,15,16).
What are the key properties of 4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-methylbut-2-enoic acid?
4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-methylbut-2-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 77074530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).