3-[4-(diethylamino)anilino]-3-oxopropanoic acid

C13H18N2O3 — CID 62230045

IUPAC3-[4-(diethylamino)anilino]-3-oxopropanoic acid
SMILESCCN(CC)c1ccc(NC(=O)CC(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-3-15(4-2)11-7-5-10(6-8-11)14-12(16)9-13(17)18/h5-8H,3-4,9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyMNJZXTVJYFEFCS-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.95
Rot. Bonds6

About 3-[4-(diethylamino)anilino]-3-oxopropanoic acid

3-[4-(diethylamino)anilino]-3-oxopropanoic acid (PubChem CID 62230045) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[4-(diethylamino)anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(diethylamino)anilino]-3-oxopropanoic acid
PubChem CID62230045
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[4-(diethylamino)anilino]-3-oxopropanoic acid
SMILESCCN(CC)c1ccc(NC(=O)CC(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-3-15(4-2)11-7-5-10(6-8-11)14-12(16)9-13(17)18/h5-8H,3-4,9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyMNJZXTVJYFEFCS-UHFFFAOYSA-N
XLogP1.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-(diethylamino)anilino]-3-oxopropanoic acid (CID 62230045) is 3-[4-(diethylamino)anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(diethylamino)anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(diethylamino)anilino]-3-oxopropanoic acid is CCN(CC)c1ccc(NC(=O)CC(=O)O)cc1.
What is the InChIKey of 3-[4-(diethylamino)anilino]-3-oxopropanoic acid?
The InChIKey is MNJZXTVJYFEFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-15(4-2)11-7-5-10(6-8-11)14-12(16)9-13(17)18/h5-8H,3-4,9H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 3-[4-(diethylamino)anilino]-3-oxopropanoic acid?
3-[4-(diethylamino)anilino]-3-oxopropanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)anilino]-3-oxopropanoic acid is sourced from PubChem (CID 62230045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).