[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-bromo-4,5-diethoxyphenyl)acetate

C19H20BrClN2O5 — CID 27804316

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-bromo-4,5-diethoxyphenyl)acetate
SMILESCCOc1cc(Br)c(CC(=O)OCC(=O)Nc2cccnc2Cl)cc1OCC
InChIInChI=1S/C19H20BrClN2O5/c1-3-26-15-8-12(13(20)10-16(15)27-4-2)9-18(25)28-11-17(24)23-14-6-5-7-22-19(14)21/h5-8,10H,3-4,9,11H2,1-2H3,(H,23,24)
InChIKeyMNKOHOSDCDEWOJ-UHFFFAOYSA-N
MW471.74 g/mol
LogP4.02
Rot. Bonds9

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-bromo-4,5-diethoxyphenyl)acetate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-bromo-4,5-diethoxyphenyl)acetate (PubChem CID 27804316) has the molecular formula C19H20BrClN2O5 and a molecular weight of 471.74 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-bromo-4,5-diethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-bromo-4,5-diethoxyphenyl)acetate
PubChem CID27804316
Molecular FormulaC19H20BrClN2O5
Molecular Weight471.74 g/mol
Exact Mass470.02
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-bromo-4,5-diethoxyphenyl)acetate
SMILESCCOc1cc(Br)c(CC(=O)OCC(=O)Nc2cccnc2Cl)cc1OCC
InChIInChI=1S/C19H20BrClN2O5/c1-3-26-15-8-12(13(20)10-16(15)27-4-2)9-18(25)28-11-17(24)23-14-6-5-7-22-19(14)21/h5-8,10H,3-4,9,11H2,1-2H3,(H,23,24)
InChIKeyMNKOHOSDCDEWOJ-UHFFFAOYSA-N
XLogP4.02
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.74
LogP ≤ 54.02
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-(2-bromo-4,5-diethoxyphenyl)-N-quinolin-8-ylacetamide
CID 27676108
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7834157
N-(2-chloro-3-pyridinyl)-2-(4-cyano-2-ethoxyphenoxy)acetamide
CID 7992846
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 2594596
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880268
2-methylprop-2-enyl 2-(2-bromo-4,5-diethoxyphenyl)acetate
CID 55476277
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265751
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 7701533
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate
CID 27766535
N-(3-acetamido-2-methylphenyl)-2-(2-bromo-4,5-diethoxyphenyl)acetamide
CID 24673330
2-(2-bromo-4,5-diethoxyphenyl)-N-(2-chloro-4-methylphenyl)acetamide
CID 31013760
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 2439640

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-bromo-4,5-diethoxyphenyl)acetate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-bromo-4,5-diethoxyphenyl)acetate (CID 27804316) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-bromo-4,5-diethoxyphenyl)acetate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-bromo-4,5-diethoxyphenyl)acetate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-bromo-4,5-diethoxyphenyl)acetate is CCOc1cc(Br)c(CC(=O)OCC(=O)Nc2cccnc2Cl)cc1OCC.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-bromo-4,5-diethoxyphenyl)acetate?
The InChIKey is MNKOHOSDCDEWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN2O5/c1-3-26-15-8-12(13(20)10-16(15)27-4-2)9-18(25)28-11-17(24)23-14-6-5-7-22-19(14)21/h5-8,10H,3-4,9,11H2,1-2H3,(H,23,24).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-bromo-4,5-diethoxyphenyl)acetate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-bromo-4,5-diethoxyphenyl)acetate has a molecular weight of 471.74 g/mol, XLogP of 4.02, 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] 2-(2-bromo-4,5-diethoxyphenyl)acetate is sourced from PubChem (CID 27804316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).