[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate

C18H19ClN2O4 — CID 2585299

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)cc1
InChIInChI=1S/C18H19ClN2O4/c1-2-3-11-24-14-8-6-13(7-9-14)18(23)25-12-16(22)21-15-5-4-10-20-17(15)19/h4-10H,2-3,11-12H2,1H3,(H,21,22)
InChIKeyRWZMAEIGVGBUTR-UHFFFAOYSA-N
MW362.81 g/mol
LogP3.71
Rot. Bonds8

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate (PubChem CID 2585299) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate
PubChem CID2585299
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)cc1
InChIInChI=1S/C18H19ClN2O4/c1-2-3-11-24-14-8-6-13(7-9-14)18(23)25-12-16(22)21-15-5-4-10-20-17(15)19/h4-10H,2-3,11-12H2,1H3,(H,21,22)
InChIKeyRWZMAEIGVGBUTR-UHFFFAOYSA-N
XLogP3.71
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 31172090
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 55308644
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-butoxybenzoate
CID 8863539
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-propoxybenzoate
CID 7211911
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 2439640
[2-(2-ethoxyanilino)-2-oxoethyl] 4-hexoxybenzoate
CID 7574754
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-hexoxybenzoate
CID 7574753
2-(4-aminophenoxy)-N-(2-chloro-3-pyridinyl)acetamide
CID 54915873
N-(2-chloro-3-pyridinyl)-2-(4-methylphenoxy)acetamide
CID 823681
methyl 2-[[2-(4-propoxybenzoyl)oxyacetyl]amino]benzoate
CID 7211925
ethyl 2-[[2-(4-propoxybenzoyl)oxyacetyl]amino]benzoate
CID 7211927
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 3362952

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate (CID 2585299) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)cc1.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate?
The InChIKey is RWZMAEIGVGBUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-2-3-11-24-14-8-6-13(7-9-14)18(23)25-12-16(22)21-15-5-4-10-20-17(15)19/h4-10H,2-3,11-12H2,1H3,(H,21,22).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate has a molecular weight of 362.81 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate is sourced from PubChem (CID 2585299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).