2-(diethylamino)-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid

C16H23N3O6 — CID 18886251

IUPAC2-(diethylamino)-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)CC(C(=O)O)N(CC)CC)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O6/c1-4-18(5-2)14(16(21)22)10-15(20)17-12-8-7-11(25-6-3)9-13(12)19(23)24/h7-9,14H,4-6,10H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyQLIXGKIPAVMTJK-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.12
Rot. Bonds10

About 2-(diethylamino)-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid

2-(diethylamino)-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid (PubChem CID 18886251) has the molecular formula C16H23N3O6 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-(diethylamino)-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(diethylamino)-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid
PubChem CID18886251
Molecular FormulaC16H23N3O6
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Name2-(diethylamino)-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)CC(C(=O)O)N(CC)CC)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O6/c1-4-18(5-2)14(16(21)22)10-15(20)17-12-8-7-11(25-6-3)9-13(12)19(23)24/h7-9,14H,4-6,10H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyQLIXGKIPAVMTJK-UHFFFAOYSA-N
XLogP2.12
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858450
2-[[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 119913604
(2R)-4-(4-ethoxy-2-nitroanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 7592630
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 18886242
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
N-(4-ethoxy-2-nitrophenyl)pentanamide
CID 4295410
3-chloro-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 4644339
(2R)-2-[5-[di(propan-2-yl)amino]pentylamino]-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid
CID 95091696
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide
CID 60780427

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of 2-(diethylamino)-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid (CID 18886251) is 2-(diethylamino)-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-(diethylamino)-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-(diethylamino)-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid is CCOc1ccc(NC(=O)CC(C(=O)O)N(CC)CC)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(diethylamino)-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid?
The InChIKey is QLIXGKIPAVMTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6/c1-4-18(5-2)14(16(21)22)10-15(20)17-12-8-7-11(25-6-3)9-13(12)19(23)24/h7-9,14H,4-6,10H2,1-3H3,(H,17,20)(H,21,22).
What are the key properties of 2-(diethylamino)-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid?
2-(diethylamino)-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid has a molecular weight of 353.38 g/mol, XLogP of 2.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 18886251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).