[3-[[4-[[2-(2-bromophenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate

C24H21BrN2O4 — CID 108928432

IUPAC[3-[[4-[[2-(2-bromophenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCc2ccc(NC(=O)Cc3ccccc3Br)cc2)c1
InChIInChI=1S/C24H21BrN2O4/c1-16(28)31-21-7-4-6-19(13-21)24(30)26-15-17-9-11-20(12-10-17)27-23(29)14-18-5-2-3-8-22(18)25/h2-13H,14-15H2,1H3,(H,26,30)(H,27,29)
InChIKeyISBYYDATCKLGMN-UHFFFAOYSA-N
MW481.35 g/mol
LogP4.49
Rot. Bonds7

About [3-[[4-[[2-(2-bromophenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate

[3-[[4-[[2-(2-bromophenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate (PubChem CID 108928432) has the molecular formula C24H21BrN2O4 and a molecular weight of 481.35 g/mol. Its IUPAC name is [3-[[4-[[2-(2-bromophenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[4-[[2-(2-bromophenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
PubChem CID108928432
Molecular FormulaC24H21BrN2O4
Molecular Weight481.35 g/mol
Exact Mass480.07
IUPAC Name[3-[[4-[[2-(2-bromophenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCc2ccc(NC(=O)Cc3ccccc3Br)cc2)c1
InChIInChI=1S/C24H21BrN2O4/c1-16(28)31-21-7-4-6-19(13-21)24(30)26-15-17-9-11-20(12-10-17)27-23(29)14-18-5-2-3-8-22(18)25/h2-13H,14-15H2,1H3,(H,26,30)(H,27,29)
InChIKeyISBYYDATCKLGMN-UHFFFAOYSA-N
XLogP4.49
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[[4-[[2-(2-bromophenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

[3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate
CID 108926944
[3-[[4-(2-methylprop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108928520
[3-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108928514
[3-[[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928173
[3-[[3-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929200
[3-[[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928447
[3-[[4-[[2-(2-fluorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927714
[3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928421
[3-[[4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928240
[3-[[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927723
[3-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927597
[3-[[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929266

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[2-(2-bromophenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[[4-[[2-(2-bromophenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate (CID 108928432) is [3-[[4-[[2-(2-bromophenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[4-[[2-(2-bromophenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[4-[[2-(2-bromophenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCc2ccc(NC(=O)Cc3ccccc3Br)cc2)c1.
What is the InChIKey of [3-[[4-[[2-(2-bromophenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate?
The InChIKey is ISBYYDATCKLGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O4/c1-16(28)31-21-7-4-6-19(13-21)24(30)26-15-17-9-11-20(12-10-17)27-23(29)14-18-5-2-3-8-22(18)25/h2-13H,14-15H2,1H3,(H,26,30)(H,27,29).
What are the key properties of [3-[[4-[[2-(2-bromophenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate?
[3-[[4-[[2-(2-bromophenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate has a molecular weight of 481.35 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[[2-(2-bromophenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108928432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).