4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid

C14H19BrN2O4 — CID 18581206

IUPAC4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
SMILESCOCCCNC(CC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H19BrN2O4/c1-21-8-2-7-16-12(14(19)20)9-13(18)17-11-5-3-10(15)4-6-11/h3-6,12,16H,2,7-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyJGKMPMAIEYJDQG-UHFFFAOYSA-N
MW359.22 g/mol
LogP1.86
Rot. Bonds9

About 4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid

4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid (PubChem CID 18581206) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is 4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
PubChem CID18581206
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
SMILESCOCCCNC(CC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H19BrN2O4/c1-21-8-2-7-16-12(14(19)20)9-13(18)17-11-5-3-10(15)4-6-11/h3-6,12,16H,2,7-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyJGKMPMAIEYJDQG-UHFFFAOYSA-N
XLogP1.86
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid 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

(2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7422377
(2R)-2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 7422087
2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 18581017
(2R)-2-(3-methoxypropylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7422315
(2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 7025341
(2R)-4-(4-bromoanilino)-2-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid
CID 30642673
(2R)-4-(4-anilinoanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid
CID 7591377
4-(3-fluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18886225
(2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591100
4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 3237028
(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7591355
(2R)-4-(4-ethylanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7421967

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid (CID 18581206) is 4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid is COCCCNC(CC(=O)Nc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid?
The InChIKey is JGKMPMAIEYJDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-21-8-2-7-16-12(14(19)20)9-13(18)17-11-5-3-10(15)4-6-11/h3-6,12,16H,2,7-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid?
4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid has a molecular weight of 359.22 g/mol, XLogP of 1.86, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18581206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).