3-[N-acetyl-4-(diethylamino)anilino]propanoic acid

C15H22N2O3 — CID 82320400

IUPAC3-[N-acetyl-4-(diethylamino)anilino]propanoic acid
SMILESCCN(CC)c1ccc(N(CCC(=O)O)C(C)=O)cc1
InChIInChI=1S/C15H22N2O3/c1-4-16(5-2)13-6-8-14(9-7-13)17(12(3)18)11-10-15(19)20/h6-9H,4-5,10-11H2,1-3H3,(H,19,20)
InChIKeyMKUBLVOWDMDROT-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.36
Rot. Bonds7

About 3-[N-acetyl-4-(diethylamino)anilino]propanoic acid

3-[N-acetyl-4-(diethylamino)anilino]propanoic acid (PubChem CID 82320400) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[N-acetyl-4-(diethylamino)anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-acetyl-4-(diethylamino)anilino]propanoic acid
PubChem CID82320400
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[N-acetyl-4-(diethylamino)anilino]propanoic acid
SMILESCCN(CC)c1ccc(N(CCC(=O)O)C(C)=O)cc1
InChIInChI=1S/C15H22N2O3/c1-4-16(5-2)13-6-8-14(9-7-13)17(12(3)18)11-10-15(19)20/h6-9H,4-5,10-11H2,1-3H3,(H,19,20)
InChIKeyMKUBLVOWDMDROT-UHFFFAOYSA-N
XLogP2.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[N-acetyl-4-(diethylamino)anilino]-N-benzylpropanamide
CID 113131852
3-[4-(diethylamino)-N-(2-methoxyacetyl)anilino]propanoic acid
CID 95534693
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
3-[N-acetyl-4-(diethylamino)anilino]-N-(4-ethylphenyl)propanamide
CID 113131894
3-[N-acetyl-4-(diethylamino)anilino]-N-(2-methylphenyl)propanamide
CID 113131881
3-[N-acetyl-4-(diethylamino)anilino]-N-(3,4-dimethylphenyl)propanamide
CID 113131889
3-[N-acetyl-4-(diethylamino)anilino]-N-(2-chlorophenyl)propanamide
CID 113131902
3-[N-acetyl-4-(diethylamino)anilino]-N-(2-propan-2-ylphenyl)propanamide
CID 113131897
3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid
CID 82317527
3-(N-acetyl-3,4-difluoroanilino)propanoic acid
CID 28764847
3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid
CID 82320452
N-[4-(diethylamino)phenyl]-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide
CID 113062291

Frequently Asked Questions

What is the IUPAC name of 3-[N-acetyl-4-(diethylamino)anilino]propanoic acid?
The IUPAC name of 3-[N-acetyl-4-(diethylamino)anilino]propanoic acid (CID 82320400) is 3-[N-acetyl-4-(diethylamino)anilino]propanoic acid.
What is the SMILES notation for 3-[N-acetyl-4-(diethylamino)anilino]propanoic acid?
The canonical SMILES for 3-[N-acetyl-4-(diethylamino)anilino]propanoic acid is CCN(CC)c1ccc(N(CCC(=O)O)C(C)=O)cc1.
What is the InChIKey of 3-[N-acetyl-4-(diethylamino)anilino]propanoic acid?
The InChIKey is MKUBLVOWDMDROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-16(5-2)13-6-8-14(9-7-13)17(12(3)18)11-10-15(19)20/h6-9H,4-5,10-11H2,1-3H3,(H,19,20).
What are the key properties of 3-[N-acetyl-4-(diethylamino)anilino]propanoic acid?
3-[N-acetyl-4-(diethylamino)anilino]propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-acetyl-4-(diethylamino)anilino]propanoic acid is sourced from PubChem (CID 82320400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).