[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate

C22H24ClN3O7 — CID 4831563

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C22H24ClN3O7/c1-2-31-18-11-15(3-5-17(18)32-14-21(28)26-7-9-30-10-8-26)22(29)33-13-20(27)25-19-6-4-16(23)12-24-19/h3-6,11-12H,2,7-10,13-14H2,1H3,(H,24,25,27)
InChIKeyLUEPQXMHJSKMCU-UHFFFAOYSA-N
MW477.90 g/mol
LogP2.17
Rot. Bonds9

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate (PubChem CID 4831563) has the molecular formula C22H24ClN3O7 and a molecular weight of 477.90 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
PubChem CID4831563
Molecular FormulaC22H24ClN3O7
Molecular Weight477.90 g/mol
Exact Mass477.13
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C22H24ClN3O7/c1-2-31-18-11-15(3-5-17(18)32-14-21(28)26-7-9-30-10-8-26)22(29)33-13-20(27)25-19-6-4-16(23)12-24-19/h3-6,11-12H,2,7-10,13-14H2,1H3,(H,24,25,27)
InChIKeyLUEPQXMHJSKMCU-UHFFFAOYSA-N
XLogP2.17
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate (CID 4831563) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate is CCOc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?
The InChIKey is LUEPQXMHJSKMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O7/c1-2-31-18-11-15(3-5-17(18)32-14-21(28)26-7-9-30-10-8-26)22(29)33-13-20(27)25-19-6-4-16(23)12-24-19/h3-6,11-12H,2,7-10,13-14H2,1H3,(H,24,25,27).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate has a molecular weight of 477.90 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate is sourced from PubChem (CID 4831563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).