[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate

C20H23ClN2O5 — CID 16501417

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2cccnc2Cl)ccc1OCCC(C)C
InChIInChI=1S/C20H23ClN2O5/c1-13(2)8-10-27-16-7-6-14(11-17(16)26-3)20(25)28-12-18(24)23-15-5-4-9-22-19(15)21/h4-7,9,11,13H,8,10,12H2,1-3H3,(H,23,24)
InChIKeyJHRJGDHJTOTIOL-UHFFFAOYSA-N
MW406.87 g/mol
LogP3.96
Rot. Bonds9

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate (PubChem CID 16501417) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
PubChem CID16501417
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2cccnc2Cl)ccc1OCCC(C)C
InChIInChI=1S/C20H23ClN2O5/c1-13(2)8-10-27-16-7-6-14(11-17(16)26-3)20(25)28-12-18(24)23-15-5-4-9-22-19(15)21/h4-7,9,11,13H,8,10,12H2,1-3H3,(H,23,24)
InChIKeyJHRJGDHJTOTIOL-UHFFFAOYSA-N
XLogP3.96
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2-phenylanilino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501437
[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 24576951
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501579
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 31172090
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2689451
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501550
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate
CID 2585299
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501429
[2-(2-acetylanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194535
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 24526063
2-methylpropyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 24518174
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361701

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate (CID 16501417) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate is COc1cc(C(=O)OCC(=O)Nc2cccnc2Cl)ccc1OCCC(C)C.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The InChIKey is JHRJGDHJTOTIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5/c1-13(2)8-10-27-16-7-6-14(11-17(16)26-3)20(25)28-12-18(24)23-15-5-4-9-22-19(15)21/h4-7,9,11,13H,8,10,12H2,1-3H3,(H,23,24).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate has a molecular weight of 406.87 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 16501417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).