3-[4-(diethylamino)-N-(2-methoxyacetyl)anilino]propanoic acid

C16H24N2O4 — CID 95534693

IUPAC3-[4-(diethylamino)-N-(2-methoxyacetyl)anilino]propanoic acid
SMILESCCN(CC)c1ccc(N(CCC(=O)O)C(=O)COC)cc1
InChIInChI=1S/C16H24N2O4/c1-4-17(5-2)13-6-8-14(9-7-13)18(11-10-16(20)21)15(19)12-22-3/h6-9H,4-5,10-12H2,1-3H3,(H,20,21)
InChIKeyNJJLXOBOFXIMMG-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.99
Rot. Bonds9

About 3-[4-(diethylamino)-N-(2-methoxyacetyl)anilino]propanoic acid

3-[4-(diethylamino)-N-(2-methoxyacetyl)anilino]propanoic acid (PubChem CID 95534693) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[4-(diethylamino)-N-(2-methoxyacetyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-(diethylamino)-N-(2-methoxyacetyl)anilino]propanoic acid
PubChem CID95534693
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name3-[4-(diethylamino)-N-(2-methoxyacetyl)anilino]propanoic acid
SMILESCCN(CC)c1ccc(N(CCC(=O)O)C(=O)COC)cc1
InChIInChI=1S/C16H24N2O4/c1-4-17(5-2)13-6-8-14(9-7-13)18(11-10-16(20)21)15(19)12-22-3/h6-9H,4-5,10-12H2,1-3H3,(H,20,21)
InChIKeyNJJLXOBOFXIMMG-UHFFFAOYSA-N
XLogP1.99
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(diethylamino)-N-(2-methoxyacetyl)anilino]propanoic 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

3-(4-ethyl-N-(2-methoxyacetyl)anilino)propanoic acid
CID 82321773
3-(4-fluoro-N-(2-methoxyacetyl)anilino)propanoic acid
CID 82321758
3-[N-acetyl-4-(diethylamino)anilino]propanoic acid
CID 82320400
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
3-(3-acetamido-N-(2-methoxyacetyl)anilino)propanoic acid
CID 82321782
N-(4-aminophenyl)-2-methoxy-N-propylacetamide
CID 63233545
3-(4-methyl-N-(2-propan-2-yloxyacetyl)anilino)propanoic acid
CID 115949224
3-[N-(2-methoxyacetyl)-3-(trifluoromethyl)anilino]propanoic acid
CID 82321756
2-(4-hydroxy-N-(2-methoxyacetyl)anilino)acetic acid
CID 61276951
3-(N-(2-propan-2-yloxyacetyl)anilino)propanoic acid
CID 112602036
3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid
CID 82317527
3-(2,4-dichloro-N-(2-methoxyacetyl)anilino)propanoic acid
CID 95534698

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)-N-(2-methoxyacetyl)anilino]propanoic acid?
The IUPAC name of 3-[4-(diethylamino)-N-(2-methoxyacetyl)anilino]propanoic acid (CID 95534693) is 3-[4-(diethylamino)-N-(2-methoxyacetyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-(diethylamino)-N-(2-methoxyacetyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-(diethylamino)-N-(2-methoxyacetyl)anilino]propanoic acid is CCN(CC)c1ccc(N(CCC(=O)O)C(=O)COC)cc1.
What is the InChIKey of 3-[4-(diethylamino)-N-(2-methoxyacetyl)anilino]propanoic acid?
The InChIKey is NJJLXOBOFXIMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-4-17(5-2)13-6-8-14(9-7-13)18(11-10-16(20)21)15(19)12-22-3/h6-9H,4-5,10-12H2,1-3H3,(H,20,21).
What are the key properties of 3-[4-(diethylamino)-N-(2-methoxyacetyl)anilino]propanoic acid?
3-[4-(diethylamino)-N-(2-methoxyacetyl)anilino]propanoic acid has a molecular weight of 308.38 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)-N-(2-methoxyacetyl)anilino]propanoic acid is sourced from PubChem (CID 95534693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).