4-[4-(dimethylamino)anilino]-2-(dimethylazaniumyl)-4-oxobutanoate

C14H21N3O3 — CID 6914887

IUPAC4-[4-(dimethylamino)anilino]-2-(dimethylazaniumyl)-4-oxobutanoate
SMILESCN(C)c1ccc(NC(=O)CC(C(=O)[O-])[NH+](C)C)cc1
InChIInChI=1S/C14H21N3O3/c1-16(2)11-7-5-10(6-8-11)15-13(18)9-12(14(19)20)17(3)4/h5-8,12H,9H2,1-4H3,(H,15,18)(H,19,20)
InChIKeyWQHYVOMXGCIDKX-UHFFFAOYSA-N
MW279.34 g/mol
LogP-1.66
Rot. Bonds6

About 4-[4-(dimethylamino)anilino]-2-(dimethylazaniumyl)-4-oxobutanoate

4-[4-(dimethylamino)anilino]-2-(dimethylazaniumyl)-4-oxobutanoate (PubChem CID 6914887) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[4-(dimethylamino)anilino]-2-(dimethylazaniumyl)-4-oxobutanoate.

Molecular Properties

Compound Name4-[4-(dimethylamino)anilino]-2-(dimethylazaniumyl)-4-oxobutanoate
PubChem CID6914887
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-[4-(dimethylamino)anilino]-2-(dimethylazaniumyl)-4-oxobutanoate
SMILESCN(C)c1ccc(NC(=O)CC(C(=O)[O-])[NH+](C)C)cc1
InChIInChI=1S/C14H21N3O3/c1-16(2)11-7-5-10(6-8-11)15-13(18)9-12(14(19)20)17(3)4/h5-8,12H,9H2,1-4H3,(H,15,18)(H,19,20)
InChIKeyWQHYVOMXGCIDKX-UHFFFAOYSA-N
XLogP-1.66
TPSA76.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-1.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(dimethylazaniumyl)-4-(4-hydroxyanilino)-4-oxobutanoate
CID 7166155
2-(dimethylazaniumyl)-4-(4-methoxyanilino)-4-oxobutanoate
CID 4747247
N-[4-(dimethylamino)phenyl]-3,4,4-trimethylpentanamide
CID 86901166
N-[4-(dimethylamino)phenyl]-4-hydroxypentanamide
CID 79192606
(2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate
CID 7591286
2-(dimethylamino)-N-[4-(dimethylamino)phenyl]acetamide
CID 18870888
N-[4-(dimethylamino)phenyl]-2-(pentan-3-ylamino)acetamide
CID 2455475
N'-[4-(dimethylamino)phenyl]-N-(4-methylphenyl)propanediamide
CID 108953119
N-[4-(dimethylamino)phenyl]-3-(ethylamino)propanamide
CID 62832499
N-[4-(dimethylamino)phenyl]-3-(2-methylpropylamino)propanamide
CID 109012874
N-[4-(dimethylamino)phenyl]-2-phenylacetamide
CID 4095589
N-[4-(dimethylamino)phenyl]-3-phenylpropanamide
CID 874810

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)anilino]-2-(dimethylazaniumyl)-4-oxobutanoate?
The IUPAC name of 4-[4-(dimethylamino)anilino]-2-(dimethylazaniumyl)-4-oxobutanoate (CID 6914887) is 4-[4-(dimethylamino)anilino]-2-(dimethylazaniumyl)-4-oxobutanoate.
What is the SMILES notation for 4-[4-(dimethylamino)anilino]-2-(dimethylazaniumyl)-4-oxobutanoate?
The canonical SMILES for 4-[4-(dimethylamino)anilino]-2-(dimethylazaniumyl)-4-oxobutanoate is CN(C)c1ccc(NC(=O)CC(C(=O)[O-])[NH+](C)C)cc1.
What is the InChIKey of 4-[4-(dimethylamino)anilino]-2-(dimethylazaniumyl)-4-oxobutanoate?
The InChIKey is WQHYVOMXGCIDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-16(2)11-7-5-10(6-8-11)15-13(18)9-12(14(19)20)17(3)4/h5-8,12H,9H2,1-4H3,(H,15,18)(H,19,20).
What are the key properties of 4-[4-(dimethylamino)anilino]-2-(dimethylazaniumyl)-4-oxobutanoate?
4-[4-(dimethylamino)anilino]-2-(dimethylazaniumyl)-4-oxobutanoate has a molecular weight of 279.34 g/mol, XLogP of -1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)anilino]-2-(dimethylazaniumyl)-4-oxobutanoate is sourced from PubChem (CID 6914887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).