2-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]benzoic acid

C17H15BrN2O4 — CID 113083357

IUPAC2-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]benzoic acid
SMILESO=C(NCCNC(=O)c1ccccc1C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C17H15BrN2O4/c18-12-5-3-4-11(10-12)15(21)19-8-9-20-16(22)13-6-1-2-7-14(13)17(23)24/h1-7,10H,8-9H2,(H,19,21)(H,20,22)(H,23,24)
InChIKeyZKKFXRLWHFUEAT-UHFFFAOYSA-N
MW391.22 g/mol
LogP2.31
Rot. Bonds6

About 2-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]benzoic acid

2-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]benzoic acid (PubChem CID 113083357) has the molecular formula C17H15BrN2O4 and a molecular weight of 391.22 g/mol. Its IUPAC name is 2-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]benzoic acid
PubChem CID113083357
Molecular FormulaC17H15BrN2O4
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC Name2-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]benzoic acid
SMILESO=C(NCCNC(=O)c1ccccc1C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C17H15BrN2O4/c18-12-5-3-4-11(10-12)15(21)19-8-9-20-16(22)13-6-1-2-7-14(13)17(23)24/h1-7,10H,8-9H2,(H,19,21)(H,20,22)(H,23,24)
InChIKeyZKKFXRLWHFUEAT-UHFFFAOYSA-N
XLogP2.31
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-bromobenzoyl)amino]ethyl]-2-methylbenzamide
CID 108539696
N-[2-[(3-bromobenzoyl)amino]ethyl]naphthalene-1-carboxamide
CID 108539666
N-[2-(benzenesulfonamido)ethyl]-3-bromobenzamide
CID 108571471
2-(butylcarbamoyl)benzoic acid;methyl 3-(butylcarbamoyl)benzoate
CID 70467136
3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide
CID 108537613
2-[[3-(ethylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 17230631
3-bromo-N-[2-(4-oxopentanoylamino)ethyl]benzamide
CID 108539699
N-(3-amino-3-phenylpropyl)-3-bromobenzamide
CID 80506719
2-[(3-bromobenzoyl)amino]ethyl carbamate
CID 83203374
3-bromo-N-dodecylbenzamide
CID 603918
N-[2-(3-bromophenyl)ethyl]benzamide
CID 90847047
3-bromo-N-(5-hydroxypentyl)benzamide
CID 107317897

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]benzoic acid?
The IUPAC name of 2-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]benzoic acid (CID 113083357) is 2-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]benzoic acid is O=C(NCCNC(=O)c1ccccc1C(=O)O)c1cccc(Br)c1.
What is the InChIKey of 2-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]benzoic acid?
The InChIKey is ZKKFXRLWHFUEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c18-12-5-3-4-11(10-12)15(21)19-8-9-20-16(22)13-6-1-2-7-14(13)17(23)24/h1-7,10H,8-9H2,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 2-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]benzoic acid?
2-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]benzoic acid has a molecular weight of 391.22 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 113083357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).