[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C19H22N4O5 — CID 7433550

IUPAC[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCCN(CC)c1ccc(C(=O)NNC(=O)COC(=O)c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C19H22N4O5/c1-3-22(4-2)16-7-5-14(6-8-16)18(25)21-20-17(24)13-28-19(26)15-9-11-23(27)12-10-15/h5-12H,3-4,13H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyZMASWCTWDGQZAF-UHFFFAOYSA-N
MW386.41 g/mol
LogP0.78
Rot. Bonds7

About [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 7433550) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID7433550
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCCN(CC)c1ccc(C(=O)NNC(=O)COC(=O)c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C19H22N4O5/c1-3-22(4-2)16-7-5-14(6-8-16)18(25)21-20-17(24)13-28-19(26)15-9-11-23(27)12-10-15/h5-12H,3-4,13H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyZMASWCTWDGQZAF-UHFFFAOYSA-N
XLogP0.78
TPSA114.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7433129
[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7434489
methyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate
CID 9156446
[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] pyrazine-2-carboxylate
CID 7432805
[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7433204
[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7432008
[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7433512
propyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate
CID 78780070
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833853
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 7665500
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate
CID 2515023
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 2515065

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 7433550) is [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is CCN(CC)c1ccc(C(=O)NNC(=O)COC(=O)c2cc[n+]([O-])cc2)cc1.
What is the InChIKey of [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is ZMASWCTWDGQZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-3-22(4-2)16-7-5-14(6-8-16)18(25)21-20-17(24)13-28-19(26)15-9-11-23(27)12-10-15/h5-12H,3-4,13H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 386.41 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 7433550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).