[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate

C18H18BrNO4 — CID 71820592

IUPAC[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)NCc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H18BrNO4/c1-2-23-16-9-5-14(6-10-16)18(22)24-12-17(21)20-11-13-3-7-15(19)8-4-13/h3-10H,2,11-12H2,1H3,(H,20,21)
InChIKeyNMIYRYORJJWYJA-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.32
Rot. Bonds7

About [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate

[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate (PubChem CID 71820592) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate
PubChem CID71820592
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)NCc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H18BrNO4/c1-2-23-16-9-5-14(6-10-16)18(22)24-12-17(21)20-11-13-3-7-15(19)8-4-13/h3-10H,2,11-12H2,1H3,(H,20,21)
InChIKeyNMIYRYORJJWYJA-UHFFFAOYSA-N
XLogP3.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 2521886
[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 71820622
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 33106855
[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 4-bromobenzoate
CID 55318570
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580848
1-[2-(4-bromophenyl)ethyl]-3-[(4-ethoxyphenyl)methyl]urea
CID 108884614
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678473
[2-(carbamoylamino)-2-oxoethyl] 4-ethoxybenzoate
CID 2521893
4-ethoxy-N-[[4-[[(4-ethoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 3528873
1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7296519
[2-(ethylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195545
methyl 4-[[[2-(4-carbamoylphenoxy)acetyl]amino]methyl]benzoate
CID 7931566

Frequently Asked Questions

What is the IUPAC name of [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate?
The IUPAC name of [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate (CID 71820592) is [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate.
What is the SMILES notation for [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate?
The canonical SMILES for [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)OCC(=O)NCc2ccc(Br)cc2)cc1.
What is the InChIKey of [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate?
The InChIKey is NMIYRYORJJWYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-2-23-16-9-5-14(6-10-16)18(22)24-12-17(21)20-11-13-3-7-15(19)8-4-13/h3-10H,2,11-12H2,1H3,(H,20,21).
What are the key properties of [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate?
[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate has a molecular weight of 392.25 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate is sourced from PubChem (CID 71820592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).