[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-bromobenzoate

C16H13BrClNO3 — CID 7959943

IUPAC[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-bromobenzoate
SMILESO=C(COC(=O)c1cccc(Br)c1)NCc1ccccc1Cl
InChIInChI=1S/C16H13BrClNO3/c17-13-6-3-5-11(8-13)16(21)22-10-15(20)19-9-12-4-1-2-7-14(12)18/h1-8H,9-10H2,(H,19,20)
InChIKeyZGAPMGYOLBMVKI-UHFFFAOYSA-N
MW382.64 g/mol
LogP3.58
Rot. Bonds5

About [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-bromobenzoate

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-bromobenzoate (PubChem CID 7959943) has the molecular formula C16H13BrClNO3 and a molecular weight of 382.64 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-bromobenzoate
PubChem CID7959943
Molecular FormulaC16H13BrClNO3
Molecular Weight382.64 g/mol
Exact Mass380.98
IUPAC Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-bromobenzoate
SMILESO=C(COC(=O)c1cccc(Br)c1)NCc1ccccc1Cl
InChIInChI=1S/C16H13BrClNO3/c17-13-6-3-5-11(8-13)16(21)22-10-15(20)19-9-12-4-1-2-7-14(12)18/h1-8H,9-10H2,(H,19,20)
InChIKeyZGAPMGYOLBMVKI-UHFFFAOYSA-N
XLogP3.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.64
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-chlorobenzoate
CID 2624351
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate
CID 46618829
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580848
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate
CID 9017294
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-phenoxybenzoate
CID 2417667
3-(3-bromophenyl)-N-[(2-chlorophenyl)methyl]propanamide
CID 43011216
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2428769
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 18288950
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23915819
3-bromo-N-[(2-chlorophenyl)methylcarbamothioyl]benzamide
CID 54791604
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2437348
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate
CID 23943716

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-bromobenzoate?
The IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-bromobenzoate (CID 7959943) is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-bromobenzoate.
What is the SMILES notation for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-bromobenzoate?
The canonical SMILES for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-bromobenzoate is O=C(COC(=O)c1cccc(Br)c1)NCc1ccccc1Cl.
What is the InChIKey of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-bromobenzoate?
The InChIKey is ZGAPMGYOLBMVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO3/c17-13-6-3-5-11(8-13)16(21)22-10-15(20)19-9-12-4-1-2-7-14(12)18/h1-8H,9-10H2,(H,19,20).
What are the key properties of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-bromobenzoate?
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-bromobenzoate has a molecular weight of 382.64 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-bromobenzoate is sourced from PubChem (CID 7959943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).