[2-(benzylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate

C17H14BrClN2O4 — CID 2092965

IUPAC[2-(benzylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
SMILESO=C(COC(=O)c1cc(Br)ccc1Cl)NC(=O)NCc1ccccc1
InChIInChI=1S/C17H14BrClN2O4/c18-12-6-7-14(19)13(8-12)16(23)25-10-15(22)21-17(24)20-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,20,21,22,24)
InChIKeyWVFISTWKZPFGJU-UHFFFAOYSA-N
MW425.67 g/mol
LogP3.29
Rot. Bonds5

About [2-(benzylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate

[2-(benzylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate (PubChem CID 2092965) has the molecular formula C17H14BrClN2O4 and a molecular weight of 425.67 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
PubChem CID2092965
Molecular FormulaC17H14BrClN2O4
Molecular Weight425.67 g/mol
Exact Mass423.98
IUPAC Name[2-(benzylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
SMILESO=C(COC(=O)c1cc(Br)ccc1Cl)NC(=O)NCc1ccccc1
InChIInChI=1S/C17H14BrClN2O4/c18-12-6-7-14(19)13(8-12)16(23)25-10-15(22)21-17(24)20-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,20,21,22,24)
InChIKeyWVFISTWKZPFGJU-UHFFFAOYSA-N
XLogP3.29
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.67
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2630424
2-O-[2-(benzylcarbamoylamino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506533
[2-(benzylcarbamoylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485082
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-iodobenzoate
CID 2509496
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate
CID 2091273
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate
CID 2091272
N-(benzylcarbamoyl)-2-(6-bromonaphthalen-2-yl)oxyacetamide
CID 7786702
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2587253
[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631389
[2-(benzylcarbamoylamino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 29498868
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149238
[2-(2-fluoroanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7762622

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate (CID 2092965) is [2-(benzylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate.
What is the SMILES notation for [2-(benzylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The canonical SMILES for [2-(benzylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate is O=C(COC(=O)c1cc(Br)ccc1Cl)NC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The InChIKey is WVFISTWKZPFGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O4/c18-12-6-7-14(19)13(8-12)16(23)25-10-15(22)21-17(24)20-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,20,21,22,24).
What are the key properties of [2-(benzylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate?
[2-(benzylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate has a molecular weight of 425.67 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 2092965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).