(Z)-4-[2-(diethylamino)ethylamino]-2-ethylbut-2-enoic acid

C12H24N2O2 — CID 103234087

IUPAC(Z)-4-[2-(diethylamino)ethylamino]-2-ethylbut-2-enoic acid
SMILESCC/C(=C/CNCCN(CC)CC)C(=O)O
InChIInChI=1S/C12H24N2O2/c1-4-11(12(15)16)7-8-13-9-10-14(5-2)6-3/h7,13H,4-6,8-10H2,1-3H3,(H,15,16)/b11-7-
InChIKeyOEOMGARMLWNYFB-XFFZJAGNSA-N
MW228.34 g/mol
LogP1.34
Rot. Bonds9

About (Z)-4-[2-(diethylamino)ethylamino]-2-ethylbut-2-enoic acid

(Z)-4-[2-(diethylamino)ethylamino]-2-ethylbut-2-enoic acid (PubChem CID 103234087) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is (Z)-4-[2-(diethylamino)ethylamino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-(diethylamino)ethylamino]-2-ethylbut-2-enoic acid
PubChem CID103234087
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name(Z)-4-[2-(diethylamino)ethylamino]-2-ethylbut-2-enoic acid
SMILESCC/C(=C/CNCCN(CC)CC)C(=O)O
InChIInChI=1S/C12H24N2O2/c1-4-11(12(15)16)7-8-13-9-10-14(5-2)6-3/h7,13H,4-6,8-10H2,1-3H3,(H,15,16)/b11-7-
InChIKeyOEOMGARMLWNYFB-XFFZJAGNSA-N
XLogP1.34
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.34
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)-4-[2-(diethylamino)ethylamino]-2-ethylbut-2-enoic acid?
The IUPAC name of (Z)-4-[2-(diethylamino)ethylamino]-2-ethylbut-2-enoic acid (CID 103234087) is (Z)-4-[2-(diethylamino)ethylamino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-(diethylamino)ethylamino]-2-ethylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-(diethylamino)ethylamino]-2-ethylbut-2-enoic acid is CC/C(=C/CNCCN(CC)CC)C(=O)O.
What is the InChIKey of (Z)-4-[2-(diethylamino)ethylamino]-2-ethylbut-2-enoic acid?
The InChIKey is OEOMGARMLWNYFB-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-4-11(12(15)16)7-8-13-9-10-14(5-2)6-3/h7,13H,4-6,8-10H2,1-3H3,(H,15,16)/b11-7-.
What are the key properties of (Z)-4-[2-(diethylamino)ethylamino]-2-ethylbut-2-enoic acid?
(Z)-4-[2-(diethylamino)ethylamino]-2-ethylbut-2-enoic acid has a molecular weight of 228.34 g/mol, XLogP of 1.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-(diethylamino)ethylamino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103234087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).