[2-[4-(diethylamino)anilino]-2-oxoethyl] quinoline-2-carboxylate

C22H23N3O3 — CID 2370747

IUPAC[2-[4-(diethylamino)anilino]-2-oxoethyl] quinoline-2-carboxylate
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C22H23N3O3/c1-3-25(4-2)18-12-10-17(11-13-18)23-21(26)15-28-22(27)20-14-9-16-7-5-6-8-19(16)24-20/h5-14H,3-4,15H2,1-2H3,(H,23,26)
InChIKeyDNSXGQKMCUVDFA-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.88
Rot. Bonds7

About [2-[4-(diethylamino)anilino]-2-oxoethyl] quinoline-2-carboxylate

[2-[4-(diethylamino)anilino]-2-oxoethyl] quinoline-2-carboxylate (PubChem CID 2370747) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is [2-[4-(diethylamino)anilino]-2-oxoethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(diethylamino)anilino]-2-oxoethyl] quinoline-2-carboxylate
PubChem CID2370747
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name[2-[4-(diethylamino)anilino]-2-oxoethyl] quinoline-2-carboxylate
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C22H23N3O3/c1-3-25(4-2)18-12-10-17(11-13-18)23-21(26)15-28-22(27)20-14-9-16-7-5-6-8-19(16)24-20/h5-14H,3-4,15H2,1-2H3,(H,23,26)
InChIKeyDNSXGQKMCUVDFA-UHFFFAOYSA-N
XLogP3.88
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] quinoline-2-carboxylate?
The IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] quinoline-2-carboxylate (CID 2370747) is [2-[4-(diethylamino)anilino]-2-oxoethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-[4-(diethylamino)anilino]-2-oxoethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-[4-(diethylamino)anilino]-2-oxoethyl] quinoline-2-carboxylate is CCN(CC)c1ccc(NC(=O)COC(=O)c2ccc3ccccc3n2)cc1.
What is the InChIKey of [2-[4-(diethylamino)anilino]-2-oxoethyl] quinoline-2-carboxylate?
The InChIKey is DNSXGQKMCUVDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-3-25(4-2)18-12-10-17(11-13-18)23-21(26)15-28-22(27)20-14-9-16-7-5-6-8-19(16)24-20/h5-14H,3-4,15H2,1-2H3,(H,23,26).
What are the key properties of [2-[4-(diethylamino)anilino]-2-oxoethyl] quinoline-2-carboxylate?
[2-[4-(diethylamino)anilino]-2-oxoethyl] quinoline-2-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylamino)anilino]-2-oxoethyl] quinoline-2-carboxylate is sourced from PubChem (CID 2370747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).