[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate

C17H16BrNO4 — CID 46860539

IUPAC[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NCc2cccc(Br)c2)c1
InChIInChI=1S/C17H16BrNO4/c1-22-15-7-3-5-13(9-15)17(21)23-11-16(20)19-10-12-4-2-6-14(18)8-12/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyOUUPGZBHTRIJLW-UHFFFAOYSA-N
MW378.22 g/mol
LogP2.93
Rot. Bonds6

About [2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate

[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate (PubChem CID 46860539) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is [2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate
PubChem CID46860539
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NCc2cccc(Br)c2)c1
InChIInChI=1S/C17H16BrNO4/c1-22-15-7-3-5-13(9-15)17(21)23-11-16(20)19-10-12-4-2-6-14(18)8-12/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyOUUPGZBHTRIJLW-UHFFFAOYSA-N
XLogP2.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 50929518
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate
CID 7514894
[2-[(4-ethylphenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860529
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875944
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7260858
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776937
N-[(3-bromophenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 55577664
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968009
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960612
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 8014074
[2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate
CID 7824538
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 7842501

Frequently Asked Questions

What is the IUPAC name of [2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate?
The IUPAC name of [2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate (CID 46860539) is [2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate.
What is the SMILES notation for [2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate?
The canonical SMILES for [2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)NCc2cccc(Br)c2)c1.
What is the InChIKey of [2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate?
The InChIKey is OUUPGZBHTRIJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-22-15-7-3-5-13(9-15)17(21)23-11-16(20)19-10-12-4-2-6-14(18)8-12/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of [2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate?
[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate has a molecular weight of 378.22 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate is sourced from PubChem (CID 46860539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).