methyl 2-[[(2-benzamido-5-bromophenyl)-phenylmethyl]amino]acetate

C23H21BrN2O3 — CID 2857769

IUPACmethyl 2-[[(2-benzamido-5-bromophenyl)-phenylmethyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1
InChIInChI=1S/C23H21BrN2O3/c1-29-21(27)15-25-22(16-8-4-2-5-9-16)19-14-18(24)12-13-20(19)26-23(28)17-10-6-3-7-11-17/h2-14,22,25H,15H2,1H3,(H,26,28)
InChIKeyWCNYOIJCTJJGCG-UHFFFAOYSA-N
MW453.34 g/mol
LogP4.55
Rot. Bonds7

About methyl 2-[[(2-benzamido-5-bromophenyl)-phenylmethyl]amino]acetate

methyl 2-[[(2-benzamido-5-bromophenyl)-phenylmethyl]amino]acetate (PubChem CID 2857769) has the molecular formula C23H21BrN2O3 and a molecular weight of 453.34 g/mol. Its IUPAC name is methyl 2-[[(2-benzamido-5-bromophenyl)-phenylmethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2-benzamido-5-bromophenyl)-phenylmethyl]amino]acetate
PubChem CID2857769
Molecular FormulaC23H21BrN2O3
Molecular Weight453.34 g/mol
Exact Mass452.07
IUPAC Namemethyl 2-[[(2-benzamido-5-bromophenyl)-phenylmethyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1
InChIInChI=1S/C23H21BrN2O3/c1-29-21(27)15-25-22(16-8-4-2-5-9-16)19-14-18(24)12-13-20(19)26-23(28)17-10-6-3-7-11-17/h2-14,22,25H,15H2,1H3,(H,26,28)
InChIKeyWCNYOIJCTJJGCG-UHFFFAOYSA-N
XLogP4.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(2-benzamido-5-bromophenyl)-phenylmethyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2-benzamido-5-bromophenyl)-phenylmethyl]amino]acetate?
The IUPAC name of methyl 2-[[(2-benzamido-5-bromophenyl)-phenylmethyl]amino]acetate (CID 2857769) is methyl 2-[[(2-benzamido-5-bromophenyl)-phenylmethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2-benzamido-5-bromophenyl)-phenylmethyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2-benzamido-5-bromophenyl)-phenylmethyl]amino]acetate is COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1.
What is the InChIKey of methyl 2-[[(2-benzamido-5-bromophenyl)-phenylmethyl]amino]acetate?
The InChIKey is WCNYOIJCTJJGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O3/c1-29-21(27)15-25-22(16-8-4-2-5-9-16)19-14-18(24)12-13-20(19)26-23(28)17-10-6-3-7-11-17/h2-14,22,25H,15H2,1H3,(H,26,28).
What are the key properties of methyl 2-[[(2-benzamido-5-bromophenyl)-phenylmethyl]amino]acetate?
methyl 2-[[(2-benzamido-5-bromophenyl)-phenylmethyl]amino]acetate has a molecular weight of 453.34 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2-benzamido-5-bromophenyl)-phenylmethyl]amino]acetate is sourced from PubChem (CID 2857769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).