[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate

C16H14BrClN2O4 — CID 7880268

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
SMILESO=C(COC(=O)CCOc1cccc(Br)c1)Nc1cccnc1Cl
InChIInChI=1S/C16H14BrClN2O4/c17-11-3-1-4-12(9-11)23-8-6-15(22)24-10-14(21)20-13-5-2-7-19-16(13)18/h1-5,7,9H,6,8,10H2,(H,20,21)
InChIKeySXDCJEADXPFDDX-UHFFFAOYSA-N
MW413.66 g/mol
LogP3.45
Rot. Bonds7

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate (PubChem CID 7880268) has the molecular formula C16H14BrClN2O4 and a molecular weight of 413.66 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
PubChem CID7880268
Molecular FormulaC16H14BrClN2O4
Molecular Weight413.66 g/mol
Exact Mass411.98
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
SMILESO=C(COC(=O)CCOc1cccc(Br)c1)Nc1cccnc1Cl
InChIInChI=1S/C16H14BrClN2O4/c17-11-3-1-4-12(9-11)23-8-6-15(22)24-10-14(21)20-13-5-2-7-19-16(13)18/h1-5,7,9H,6,8,10H2,(H,20,21)
InChIKeySXDCJEADXPFDDX-UHFFFAOYSA-N
XLogP3.45
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.66
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 2439640
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 2594596
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7951883
[2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880305
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7834157
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139420
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650872
3-(3-bromophenoxy)-N-(3-chloro-2-methylphenyl)propanamide
CID 26589795
[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212127
2-(4-bromo-2-fluorophenoxy)-N-(2-chloro-3-pyridinyl)acetamide
CID 2522815
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880265
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880299

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate (CID 7880268) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate is O=C(COC(=O)CCOc1cccc(Br)c1)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate?
The InChIKey is SXDCJEADXPFDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O4/c17-11-3-1-4-12(9-11)23-8-6-15(22)24-10-14(21)20-13-5-2-7-19-16(13)18/h1-5,7,9H,6,8,10H2,(H,20,21).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate has a molecular weight of 413.66 g/mol, XLogP of 3.45, 7 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] 3-(3-bromophenoxy)propanoate is sourced from PubChem (CID 7880268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).