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

C17H13BrN2O3 — CID 71820622

IUPAC[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)NCc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H13BrN2O3/c18-15-7-3-13(4-8-15)10-20-16(21)11-23-17(22)14-5-1-12(9-19)2-6-14/h1-8H,10-11H2,(H,20,21)
InChIKeyKNWJNQCQUJNHTQ-UHFFFAOYSA-N
MW373.21 g/mol
LogP2.79
Rot. Bonds5

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

[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate (PubChem CID 71820622) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
PubChem CID71820622
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)NCc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H13BrN2O3/c18-15-7-3-13(4-8-15)10-20-16(21)11-23-17(22)14-5-1-12(9-19)2-6-14/h1-8H,10-11H2,(H,20,21)
InChIKeyKNWJNQCQUJNHTQ-UHFFFAOYSA-N
XLogP2.79
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 71820592
2-(4-bromophenyl)-N-[(4-cyanophenyl)methyl]acetamide
CID 46591143
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 46924921
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 8018219
[2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2592389
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2431293
[2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2432900
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914849
2-amino-N-[(4-cyanophenyl)methyl]acetamide
CID 60919000
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 2592336
[2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538376
1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7296519

Frequently Asked Questions

What is the IUPAC name of [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate (CID 71820622) is [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate is N#Cc1ccc(C(=O)OCC(=O)NCc2ccc(Br)cc2)cc1.
What is the InChIKey of [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is KNWJNQCQUJNHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c18-15-7-3-13(4-8-15)10-20-16(21)11-23-17(22)14-5-1-12(9-19)2-6-14/h1-8H,10-11H2,(H,20,21).
What are the key properties of [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate?
[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 373.21 g/mol, XLogP of 2.79, 5 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-cyanobenzoate is sourced from PubChem (CID 71820622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).