2-[[1-(4-ethoxy-2,4-dioxobutyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride

C21H23ClN2O6 — CID 10274598

IUPAC2-[[1-(4-ethoxy-2,4-dioxobutyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride
SMILESCCOC(=O)CC(=O)C[n+]1cccc(C(=O)NCCOC(=O)c2ccccc2)c1.[Cl-]
InChIInChI=1S/C21H22N2O6.ClH/c1-2-28-19(25)13-18(24)15-23-11-6-9-17(14-23)20(26)22-10-12-29-21(27)16-7-4-3-5-8-16;/h3-9,11,14H,2,10,12-13,15H2,1H3;1H
InChIKeyXHJTXNRJIQQWGE-UHFFFAOYSA-N
MW434.88 g/mol
LogP-1.91
Rot. Bonds10

About 2-[[1-(4-ethoxy-2,4-dioxobutyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride

2-[[1-(4-ethoxy-2,4-dioxobutyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride (PubChem CID 10274598) has the molecular formula C21H23ClN2O6 and a molecular weight of 434.88 g/mol. Its IUPAC name is 2-[[1-(4-ethoxy-2,4-dioxobutyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride.

Molecular Properties

Compound Name2-[[1-(4-ethoxy-2,4-dioxobutyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride
PubChem CID10274598
Molecular FormulaC21H23ClN2O6
Molecular Weight434.88 g/mol
Exact Mass434.12
IUPAC Name2-[[1-(4-ethoxy-2,4-dioxobutyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride
SMILESCCOC(=O)CC(=O)C[n+]1cccc(C(=O)NCCOC(=O)c2ccccc2)c1.[Cl-]
InChIInChI=1S/C21H22N2O6.ClH/c1-2-28-19(25)13-18(24)15-23-11-6-9-17(14-23)20(26)22-10-12-29-21(27)16-7-4-3-5-8-16;/h3-9,11,14H,2,10,12-13,15H2,1H3;1H
InChIKeyXHJTXNRJIQQWGE-UHFFFAOYSA-N
XLogP-1.91
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 5-1.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[1-(4-ethoxy-2,4-dioxobutyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride 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

2-benzamidoethyl pyridine-4-carboxylate
CID 2174536
ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide
CID 126957622
ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide
CID 13320806
2-(butoxycarbonylamino)ethyl benzoate
CID 570837
bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate) ditetrafluoroborate
CID 139195770
ethyl 2-(2-benzamidoethylsulfonylamino)acetate
CID 7600976
ethyl 3,5-dioxo-5-phenylpentanoate
CID 14099759
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide
CID 138705862
ethyl 4-(3-benzamidopropanoylamino)benzoate
CID 8885472
2-(methylamino)ethyl benzoate
CID 158644589
N-(2-amino-2-oxoethyl)-1-(2-oxopropyl)pyridin-1-ium-3-carboxamide
CID 59223376
CID 158970570
CID 158970570

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-ethoxy-2,4-dioxobutyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride?
The IUPAC name of 2-[[1-(4-ethoxy-2,4-dioxobutyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride (CID 10274598) is 2-[[1-(4-ethoxy-2,4-dioxobutyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride.
What is the SMILES notation for 2-[[1-(4-ethoxy-2,4-dioxobutyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride?
The canonical SMILES for 2-[[1-(4-ethoxy-2,4-dioxobutyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride is CCOC(=O)CC(=O)C[n+]1cccc(C(=O)NCCOC(=O)c2ccccc2)c1.[Cl-].
What is the InChIKey of 2-[[1-(4-ethoxy-2,4-dioxobutyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride?
The InChIKey is XHJTXNRJIQQWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6.ClH/c1-2-28-19(25)13-18(24)15-23-11-6-9-17(14-23)20(26)22-10-12-29-21(27)16-7-4-3-5-8-16;/h3-9,11,14H,2,10,12-13,15H2,1H3;1H.
What are the key properties of 2-[[1-(4-ethoxy-2,4-dioxobutyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride?
2-[[1-(4-ethoxy-2,4-dioxobutyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride has a molecular weight of 434.88 g/mol, XLogP of -1.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-ethoxy-2,4-dioxobutyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride is sourced from PubChem (CID 10274598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).