2-[2-(diethylamino)ethylamino]-4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid

C18H26N2O4 — CID 142759639

IUPAC2-[2-(diethylamino)ethylamino]-4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid
SMILESCCOc1ccc(C(=O)C=C(NCCN(CC)CC)C(=O)O)cc1
InChIInChI=1S/C18H26N2O4/c1-4-20(5-2)12-11-19-16(18(22)23)13-17(21)14-7-9-15(10-8-14)24-6-3/h7-10,13,19H,4-6,11-12H2,1-3H3,(H,22,23)
InChIKeyFJRQUPCPXYMMKY-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.17
Rot. Bonds11

About 2-[2-(diethylamino)ethylamino]-4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid

2-[2-(diethylamino)ethylamino]-4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid (PubChem CID 142759639) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylamino]-4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylamino]-4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid
PubChem CID142759639
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-[2-(diethylamino)ethylamino]-4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid
SMILESCCOc1ccc(C(=O)C=C(NCCN(CC)CC)C(=O)O)cc1
InChIInChI=1S/C18H26N2O4/c1-4-20(5-2)12-11-19-16(18(22)23)13-17(21)14-7-9-15(10-8-14)24-6-3/h7-10,13,19H,4-6,11-12H2,1-3H3,(H,22,23)
InChIKeyFJRQUPCPXYMMKY-UHFFFAOYSA-N
XLogP2.17
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 4853767
N-[2-(diethylamino)ethyl]-3,3-bis(4-methoxyphenyl)prop-2-enamide
CID 139646624
2-[2-(diethylamino)ethylamino]-2-(4-ethoxyphenyl)acetic acid
CID 60993501
1-[3-(diethylamino)propyl]-3-(4-ethoxyphenyl)urea
CID 3669043
2-(4-ethoxyphenyl)-2-oxoacetic acid
CID 5054841
N-(2-chloroethyl)-4-ethoxy-N-ethylbenzamide
CID 63395634
N-[2-(diethylamino)ethyl]-4-[[4-(2-methoxyethoxy)benzoyl]amino]benzamide
CID 17229819
N-[3-(diethylamino)propyl]-N'-(4-ethoxyphenyl)oxamide
CID 108514450
(1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione
CID 20834174
N,N-diethyl-2,2-dimethylpropan-1-amine;4-ethoxybenzoic acid;hydrochloride
CID 20976319
(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-3-[4-[[(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-1-oxohept-2-en-3-yl]amino]butylamino]hept-2-en-1-one
CID 67451693
4-ethoxy-N-[3-[3-[(4-ethoxybenzoyl)amino]propyl-methylamino]propyl]benzamide
CID 17296274

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylamino]-4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of 2-[2-(diethylamino)ethylamino]-4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid (CID 142759639) is 2-[2-(diethylamino)ethylamino]-4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 2-[2-(diethylamino)ethylamino]-4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for 2-[2-(diethylamino)ethylamino]-4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid is CCOc1ccc(C(=O)C=C(NCCN(CC)CC)C(=O)O)cc1.
What is the InChIKey of 2-[2-(diethylamino)ethylamino]-4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid?
The InChIKey is FJRQUPCPXYMMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-4-20(5-2)12-11-19-16(18(22)23)13-17(21)14-7-9-15(10-8-14)24-6-3/h7-10,13,19H,4-6,11-12H2,1-3H3,(H,22,23).
What are the key properties of 2-[2-(diethylamino)ethylamino]-4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid?
2-[2-(diethylamino)ethylamino]-4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid has a molecular weight of 334.42 g/mol, XLogP of 2.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylamino]-4-(4-ethoxyphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 142759639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).