methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate

C17H16BrNO3 — CID 21244031

IUPACmethyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc(C(C)Br)cc1
InChIInChI=1S/C17H16BrNO3/c1-11(18)12-7-9-13(10-8-12)16(20)19-15-6-4-3-5-14(15)17(21)22-2/h3-11H,1-2H3,(H,19,20)
InChIKeyWGIODIDOPOWNKV-UHFFFAOYSA-N
MW362.22 g/mol
LogP4.18
Rot. Bonds4

About methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate

methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate (PubChem CID 21244031) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate
PubChem CID21244031
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Namemethyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc(C(C)Br)cc1
InChIInChI=1S/C17H16BrNO3/c1-11(18)12-7-9-13(10-8-12)16(20)19-15-6-4-3-5-14(15)17(21)22-2/h3-11H,1-2H3,(H,19,20)
InChIKeyWGIODIDOPOWNKV-UHFFFAOYSA-N
XLogP4.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate 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

methyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049254
methyl 2-[[2-(2-bromopropanoylamino)benzoyl]amino]benzoate
CID 11761289
methyl 2-[(3-bromo-4-methoxybenzoyl)amino]benzoate
CID 1226570
methyl 2-[[4-(2-methylphenyl)benzoyl]amino]benzoate
CID 58981232
methyl 4-[[2-(methylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178306
methyl 2-[[6-(4-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163056
ethyl 2-[(4-methoxycarbonylbenzoyl)amino]benzoate
CID 16604959
methyl 2-[(2-bromobenzoyl)amino]benzoate
CID 723592
methyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate
CID 82179452
methyl 2-[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109247207
methyl 2-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]benzoate
CID 92664116
methyl 2-(pyridazine-4-carbonylamino)benzoate
CID 112706538

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate (CID 21244031) is methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ccc(C(C)Br)cc1.
What is the InChIKey of methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate?
The InChIKey is WGIODIDOPOWNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-11(18)12-7-9-13(10-8-12)16(20)19-15-6-4-3-5-14(15)17(21)22-2/h3-11H,1-2H3,(H,19,20).
What are the key properties of methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate?
methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate has a molecular weight of 362.22 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate is sourced from PubChem (CID 21244031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).