(E)-4-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-4-oxobut-2-enoate

C17H22N2O5 — CID 40621086

IUPAC(E)-4-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-4-oxobut-2-enoate
SMILESCC[NH+](CC)CCOC(=O)c1ccc(NC(=O)/C=C/C(=O)[O-])cc1
InChIInChI=1S/C17H22N2O5/c1-3-19(4-2)11-12-24-17(23)13-5-7-14(8-6-13)18-15(20)9-10-16(21)22/h5-10H,3-4,11-12H2,1-2H3,(H,18,20)(H,21,22)/b10-9+
InChIKeyDTVXJINHUJSUDF-MDZDMXLPSA-N
MW334.37 g/mol
LogP-0.99
Rot. Bonds9

About (E)-4-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-4-oxobut-2-enoate

(E)-4-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-4-oxobut-2-enoate (PubChem CID 40621086) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (E)-4-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(E)-4-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-4-oxobut-2-enoate
PubChem CID40621086
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(E)-4-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-4-oxobut-2-enoate
SMILESCC[NH+](CC)CCOC(=O)c1ccc(NC(=O)/C=C/C(=O)[O-])cc1
InChIInChI=1S/C17H22N2O5/c1-3-19(4-2)11-12-24-17(23)13-5-7-14(8-6-13)18-15(20)9-10-16(21)22/h5-10H,3-4,11-12H2,1-2H3,(H,18,20)(H,21,22)/b10-9+
InChIKeyDTVXJINHUJSUDF-MDZDMXLPSA-N
XLogP-0.99
TPSA99.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 5-0.99
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

(Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid
CID 28811113
diethyl-[2-[4-[(2-phenoxybenzoyl)amino]benzoyl]oxyethyl]azanium
CID 2542662
butyl 4-[[(Z)-but-2-enoyl]amino]benzoate
CID 97305674
butyl 4-(but-2-enoylamino)benzoate
CID 73010674
diethyl-[2-[4-[[2-(3-methylphenoxy)acetyl]amino]benzoyl]oxyethyl]azanium
CID 8961513
4-(4-butoxyanilino)-4-oxobut-2-enoate
CID 6999371
propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate
CID 2930689
diethyl-[2-[4-[[2-(2-fluorophenoxy)acetyl]amino]benzoyl]oxyethyl]azanium
CID 8961515
diethyl-[2-(4-pentoxybenzoyl)oxyethyl]azanium chloride
CID 30179
ethyl 4-[[(E)-4-aminobut-2-enoyl]amino]benzoate
CID 112746820
propyl 4-(3-methylbut-2-enoylamino)benzoate
CID 19177461
methyl 4-[(4-amino-4-oxobut-2-enoyl)amino]benzoate
CID 715634

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-4-oxobut-2-enoate?
The IUPAC name of (E)-4-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-4-oxobut-2-enoate (CID 40621086) is (E)-4-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-4-oxobut-2-enoate.
What is the SMILES notation for (E)-4-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-4-oxobut-2-enoate?
The canonical SMILES for (E)-4-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-4-oxobut-2-enoate is CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)/C=C/C(=O)[O-])cc1.
What is the InChIKey of (E)-4-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-4-oxobut-2-enoate?
The InChIKey is DTVXJINHUJSUDF-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-3-19(4-2)11-12-24-17(23)13-5-7-14(8-6-13)18-15(20)9-10-16(21)22/h5-10H,3-4,11-12H2,1-2H3,(H,18,20)(H,21,22)/b10-9+.
What are the key properties of (E)-4-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-4-oxobut-2-enoate?
(E)-4-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-4-oxobut-2-enoate has a molecular weight of 334.37 g/mol, XLogP of -0.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 40621086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).