(Z)-2-ethyl-4-[2-[ethyl(methyl)amino]ethylamino]but-2-enoic acid

C11H22N2O2 — CID 103249185

IUPAC(Z)-2-ethyl-4-[2-[ethyl(methyl)amino]ethylamino]but-2-enoic acid
SMILESCC/C(=C/CNCCN(C)CC)C(=O)O
InChIInChI=1S/C11H22N2O2/c1-4-10(11(14)15)6-7-12-8-9-13(3)5-2/h6,12H,4-5,7-9H2,1-3H3,(H,14,15)/b10-6-
InChIKeyIJHQXYKTADRAHI-POHAHGRESA-N
MW214.31 g/mol
LogP0.95
Rot. Bonds8

About (Z)-2-ethyl-4-[2-[ethyl(methyl)amino]ethylamino]but-2-enoic acid

(Z)-2-ethyl-4-[2-[ethyl(methyl)amino]ethylamino]but-2-enoic acid (PubChem CID 103249185) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is (Z)-2-ethyl-4-[2-[ethyl(methyl)amino]ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-[2-[ethyl(methyl)amino]ethylamino]but-2-enoic acid
PubChem CID103249185
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name(Z)-2-ethyl-4-[2-[ethyl(methyl)amino]ethylamino]but-2-enoic acid
SMILESCC/C(=C/CNCCN(C)CC)C(=O)O
InChIInChI=1S/C11H22N2O2/c1-4-10(11(14)15)6-7-12-8-9-13(3)5-2/h6,12H,4-5,7-9H2,1-3H3,(H,14,15)/b10-6-
InChIKeyIJHQXYKTADRAHI-POHAHGRESA-N
XLogP0.95
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

2-Ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 103235316
2-Ethyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250342
4-(2,2-Difluoroethylamino)-2-ethylbut-2-enoic acid
CID 103260429
2-Ethyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid
CID 103261914
(E)-4-(tert-butylamino)-2-methylpent-2-enoic acid
CID 18679977
(E)-5-(ethylamino)-2-methylpent-2-enoic acid
CID 23065070
(E)-5-(butylamino)-2-methylpent-2-enoic acid
CID 23143933
4-(Butylamino)-2-ethyl-4-oxobut-2-enoic acid
CID 53721105
2-Methyl-5-piperazin-1-ylpent-2-enoic acid
CID 56998205
2-Methyl-4-(propylamino)pent-2-enoic acid
CID 57097308
2-Methyl-5-(propylamino)pent-2-enoic acid
CID 57195467
5-(Butylamino)-2-methylpent-2-enoic acid
CID 57301551

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-4-[2-[ethyl(methyl)amino]ethylamino]but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-[2-[ethyl(methyl)amino]ethylamino]but-2-enoic acid (CID 103249185) is (Z)-2-ethyl-4-[2-[ethyl(methyl)amino]ethylamino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-[2-[ethyl(methyl)amino]ethylamino]but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-[2-[ethyl(methyl)amino]ethylamino]but-2-enoic acid is CC/C(=C/CNCCN(C)CC)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-[2-[ethyl(methyl)amino]ethylamino]but-2-enoic acid?
The InChIKey is IJHQXYKTADRAHI-POHAHGRESA-N. The full InChI is InChI=1S/C11H22N2O2/c1-4-10(11(14)15)6-7-12-8-9-13(3)5-2/h6,12H,4-5,7-9H2,1-3H3,(H,14,15)/b10-6-.
What are the key properties of (Z)-2-ethyl-4-[2-[ethyl(methyl)amino]ethylamino]but-2-enoic acid?
(Z)-2-ethyl-4-[2-[ethyl(methyl)amino]ethylamino]but-2-enoic acid has a molecular weight of 214.31 g/mol, XLogP of 0.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-[2-[ethyl(methyl)amino]ethylamino]but-2-enoic acid is sourced from PubChem (CID 103249185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).