[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate

C22H20ClN3O4 — CID 55730099

IUPAC[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
SMILESO=C(COC(=O)c1ccc2nc(Cl)ccc2c1)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H20ClN3O4/c23-20-8-2-15-13-16(1-7-19(15)25-20)22(28)30-14-21(27)24-17-3-5-18(6-4-17)26-9-11-29-12-10-26/h1-8,13H,9-12,14H2,(H,24,27)
InChIKeyQJWSYGAPRGTXMM-UHFFFAOYSA-N
MW425.87 g/mol
LogP3.52
Rot. Bonds5

About [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate (PubChem CID 55730099) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
PubChem CID55730099
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
SMILESO=C(COC(=O)c1ccc2nc(Cl)ccc2c1)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H20ClN3O4/c23-20-8-2-15-13-16(1-7-19(15)25-20)22(28)30-14-21(27)24-17-3-5-18(6-4-17)26-9-11-29-12-10-26/h1-8,13H,9-12,14H2,(H,24,27)
InChIKeyQJWSYGAPRGTXMM-UHFFFAOYSA-N
XLogP3.52
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730169
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55999040
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781225
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969375
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55998781
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730399
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2417027
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55999168
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730088
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7158819
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 3921616
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201384

Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate (CID 55730099) is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The canonical SMILES for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate is O=C(COC(=O)c1ccc2nc(Cl)ccc2c1)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The InChIKey is QJWSYGAPRGTXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c23-20-8-2-15-13-16(1-7-19(15)25-20)22(28)30-14-21(27)24-17-3-5-18(6-4-17)26-9-11-29-12-10-26/h1-8,13H,9-12,14H2,(H,24,27).
What are the key properties of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate has a molecular weight of 425.87 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55730099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).