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

C14H19N3O5 — CID 18858450

IUPAC2-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
SMILESCCN(CC)C(CC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H19N3O5/c1-3-16(4-2)12(14(19)20)9-13(18)15-10-7-5-6-8-11(10)17(21)22/h5-8,12H,3-4,9H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyVXLVOWDPTFZGHG-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.72
Rot. Bonds8

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

2-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoic acid (PubChem CID 18858450) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
PubChem CID18858450
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name2-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
SMILESCCN(CC)C(CC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H19N3O5/c1-3-16(4-2)12(14(19)20)9-13(18)15-10-7-5-6-8-11(10)17(21)22/h5-8,12H,3-4,9H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyVXLVOWDPTFZGHG-UHFFFAOYSA-N
XLogP1.72
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid
CID 18886251
methyl (3R)-3-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoate
CID 7310670
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
2-[ethyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid
CID 61012422
2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858447
1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(2-nitrophenyl)urea
CID 25474622
2-[[2-(2-nitroanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008367
2-[N-(2-hydroxyethyl)anilino]-N-(2-nitrophenyl)acetamide
CID 110877217
2-[3-hydroxypropyl(propan-2-yl)amino]-N-(2-nitrophenyl)acetamide
CID 62014044
[2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228228
3-chloro-N-(2-nitrophenyl)propanamide
CID 4318991
2-cyano-N-(2-nitrophenyl)acetamide
CID 2792625

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of 2-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoic acid (CID 18858450) is 2-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoic acid is CCN(CC)C(CC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoic acid?
The InChIKey is VXLVOWDPTFZGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5/c1-3-16(4-2)12(14(19)20)9-13(18)15-10-7-5-6-8-11(10)17(21)22/h5-8,12H,3-4,9H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 2-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoic acid?
2-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoic acid has a molecular weight of 309.32 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 18858450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).