(4-cyanophenyl)methyl 2-[(3-bromobenzoyl)amino]acetate

C17H13BrN2O3 — CID 31177127

IUPAC(4-cyanophenyl)methyl 2-[(3-bromobenzoyl)amino]acetate
SMILESN#Cc1ccc(COC(=O)CNC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C17H13BrN2O3/c18-15-3-1-2-14(8-15)17(22)20-10-16(21)23-11-13-6-4-12(9-19)5-7-13/h1-8H,10-11H2,(H,20,22)
InChIKeyPQZXQTKVSVZRKG-UHFFFAOYSA-N
MW373.21 g/mol
LogP2.79
Rot. Bonds5

About (4-cyanophenyl)methyl 2-[(3-bromobenzoyl)amino]acetate

(4-cyanophenyl)methyl 2-[(3-bromobenzoyl)amino]acetate (PubChem CID 31177127) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-[(3-bromobenzoyl)amino]acetate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-[(3-bromobenzoyl)amino]acetate
PubChem CID31177127
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name(4-cyanophenyl)methyl 2-[(3-bromobenzoyl)amino]acetate
SMILESN#Cc1ccc(COC(=O)CNC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C17H13BrN2O3/c18-15-3-1-2-14(8-15)17(22)20-10-16(21)23-11-13-6-4-12(9-19)5-7-13/h1-8H,10-11H2,(H,20,22)
InChIKeyPQZXQTKVSVZRKG-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

(3-carbamoylphenyl)methyl 2-[(3-bromobenzoyl)amino]acetate
CID 55634531
(4-cyanophenyl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 2401956
(4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate
CID 9363996
benzyl 2-[(3-phenoxybenzoyl)amino]acetate
CID 7980431
3-bromo-N-[2-oxo-2-(phenylmethoxyamino)ethyl]benzamide
CID 51220288
(4-fluorophenyl)methyl 2-[(3-methoxybenzoyl)amino]acetate
CID 7899297
methyl 3-[[3-[(4-cyanophenyl)methoxy]benzoyl]amino]propanoate
CID 139616417
(3-cyanophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883134
[2-(4-fluorophenyl)-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate
CID 35651185
3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzamide
CID 63359606
3-amino-N-[(4-cyanophenyl)methyl]benzamide
CID 54937872
3-bromo-N-[[4-(methoxymethyl)phenyl]methyl]benzamide
CID 39271149

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-[(3-bromobenzoyl)amino]acetate?
The IUPAC name of (4-cyanophenyl)methyl 2-[(3-bromobenzoyl)amino]acetate (CID 31177127) is (4-cyanophenyl)methyl 2-[(3-bromobenzoyl)amino]acetate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-[(3-bromobenzoyl)amino]acetate?
The canonical SMILES for (4-cyanophenyl)methyl 2-[(3-bromobenzoyl)amino]acetate is N#Cc1ccc(COC(=O)CNC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 2-[(3-bromobenzoyl)amino]acetate?
The InChIKey is PQZXQTKVSVZRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c18-15-3-1-2-14(8-15)17(22)20-10-16(21)23-11-13-6-4-12(9-19)5-7-13/h1-8H,10-11H2,(H,20,22).
What are the key properties of (4-cyanophenyl)methyl 2-[(3-bromobenzoyl)amino]acetate?
(4-cyanophenyl)methyl 2-[(3-bromobenzoyl)amino]acetate 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 (4-cyanophenyl)methyl 2-[(3-bromobenzoyl)amino]acetate is sourced from PubChem (CID 31177127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).