4-[4-(dimethylamino)anilino]-2-(3-methoxypropylamino)-4-oxobutanoic acid

C16H25N3O4 — CID 3241091

IUPAC4-[4-(dimethylamino)anilino]-2-(3-methoxypropylamino)-4-oxobutanoic acid
SMILESCOCCCNC(CC(=O)Nc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C16H25N3O4/c1-19(2)13-7-5-12(6-8-13)18-15(20)11-14(16(21)22)17-9-4-10-23-3/h5-8,14,17H,4,9-11H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyWQTORXLFBFWVHE-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.16
Rot. Bonds10

About 4-[4-(dimethylamino)anilino]-2-(3-methoxypropylamino)-4-oxobutanoic acid

4-[4-(dimethylamino)anilino]-2-(3-methoxypropylamino)-4-oxobutanoic acid (PubChem CID 3241091) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-[4-(dimethylamino)anilino]-2-(3-methoxypropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(dimethylamino)anilino]-2-(3-methoxypropylamino)-4-oxobutanoic acid
PubChem CID3241091
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name4-[4-(dimethylamino)anilino]-2-(3-methoxypropylamino)-4-oxobutanoic acid
SMILESCOCCCNC(CC(=O)Nc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C16H25N3O4/c1-19(2)13-7-5-12(6-8-13)18-15(20)11-14(16(21)22)17-9-4-10-23-3/h5-8,14,17H,4,9-11H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyWQTORXLFBFWVHE-UHFFFAOYSA-N
XLogP1.16
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-(dimethylamino)anilino]-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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)anilino]-2-(3-methoxypropylamino)-4-oxobutanoic acid?
The IUPAC name of 4-[4-(dimethylamino)anilino]-2-(3-methoxypropylamino)-4-oxobutanoic acid (CID 3241091) is 4-[4-(dimethylamino)anilino]-2-(3-methoxypropylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(dimethylamino)anilino]-2-(3-methoxypropylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(dimethylamino)anilino]-2-(3-methoxypropylamino)-4-oxobutanoic acid is COCCCNC(CC(=O)Nc1ccc(N(C)C)cc1)C(=O)O.
What is the InChIKey of 4-[4-(dimethylamino)anilino]-2-(3-methoxypropylamino)-4-oxobutanoic acid?
The InChIKey is WQTORXLFBFWVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-19(2)13-7-5-12(6-8-13)18-15(20)11-14(16(21)22)17-9-4-10-23-3/h5-8,14,17H,4,9-11H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 4-[4-(dimethylamino)anilino]-2-(3-methoxypropylamino)-4-oxobutanoic acid?
4-[4-(dimethylamino)anilino]-2-(3-methoxypropylamino)-4-oxobutanoic acid has a molecular weight of 323.39 g/mol, XLogP of 1.16, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)anilino]-2-(3-methoxypropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 3241091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).