4-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid

C12H22N2O3 — CID 77076316

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

About 4-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid

4-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid (PubChem CID 77076316) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid
PubChem CID77076316
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name4-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid
SMILESCCN(CC)C(=O)CN(C)CC=C(C)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-5-14(6-2)11(15)9-13(4)8-7-10(3)12(16)17/h7H,5-6,8-9H2,1-4H3,(H,16,17)
InChIKeySOVFSSPLCKZGMN-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'}

Analyze 4-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-methylbut-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

Related Compounds

4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid
CID 77074510
4-[ethyl(methyl)amino]-2-methylbut-2-enoic acid
CID 77075837
2-methyl-4-[methyl(propyl)amino]but-2-enoic acid
CID 77076306
4-[2-(dimethylamino)ethyl-methylamino]-2-methylbut-2-enoic acid
CID 77074049
2-methyl-4-[methyl(2-methylbutyl)amino]but-2-enoic acid
CID 77074395
(Z)-4-[hydroxy(methyl)amino]-2-methylbut-2-enoic acid
CID 131276688
4-[2-hydroxyethyl(methyl)amino]-2-methylbut-2-enoic acid
CID 77075072
(E)-4-[formyl(methyl)amino]-2-methylbut-2-enoic acid
CID 142813747
N,N-diethyl-2-[methyl(propyl)amino]acetamide
CID 135175911
(E)-5-[ethyl(methyl)amino]-3-methylpent-3-en-2-one
CID 146512910
4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoic acid
CID 77075954
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-methylbut-2-enoic acid
CID 79387617

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid (CID 77076316) is 4-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid is CCN(CC)C(=O)CN(C)CC=C(C)C(=O)O.
What is the InChIKey of 4-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid?
The InChIKey is SOVFSSPLCKZGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-14(6-2)11(15)9-13(4)8-7-10(3)12(16)17/h7H,5-6,8-9H2,1-4H3,(H,16,17).
What are the key properties of 4-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid?
4-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-methylbut-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-(diethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 77076316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).