[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate

C23H23N3O4 — CID 2999253

IUPAC[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
SMILESCC(OC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H23N3O4/c1-16(30-23(28)21-11-6-17-4-2-3-5-20(17)25-21)22(27)24-18-7-9-19(10-8-18)26-12-14-29-15-13-26/h2-11,16H,12-15H2,1H3,(H,24,27)
InChIKeyLNBYALUCEVJGOK-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.26
Rot. Bonds5

About [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate

[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate (PubChem CID 2999253) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
PubChem CID2999253
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
SMILESCC(OC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H23N3O4/c1-16(30-23(28)21-11-6-17-4-2-3-5-20(17)25-21)22(27)24-18-7-9-19(10-8-18)26-12-14-29-15-13-26/h2-11,16H,12-15H2,1H3,(H,24,27)
InChIKeyLNBYALUCEVJGOK-UHFFFAOYSA-N
XLogP3.26
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate?
The IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate (CID 2999253) is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate.
What is the SMILES notation for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate?
The canonical SMILES for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate is CC(OC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate?
The InChIKey is LNBYALUCEVJGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-16(30-23(28)21-11-6-17-4-2-3-5-20(17)25-21)22(27)24-18-7-9-19(10-8-18)26-12-14-29-15-13-26/h2-11,16H,12-15H2,1H3,(H,24,27).
What are the key properties of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate?
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate is sourced from PubChem (CID 2999253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).