[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-amino-5-bromobenzoate

C21H22BrN3O4 — CID 24557017

IUPAC[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESNc1ccc(Br)cc1C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CCCC1
InChIInChI=1S/C21H22BrN3O4/c22-13-9-10-17(23)16(11-13)21(28)29-12-19(26)25-18-8-4-3-7-15(18)20(27)24-14-5-1-2-6-14/h3-4,7-11,14H,1-2,5-6,12,23H2,(H,24,27)(H,25,26)
InChIKeyUPYUDNCGBRYACP-UHFFFAOYSA-N
MW460.33 g/mol
LogP3.50
Rot. Bonds6

About [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-amino-5-bromobenzoate

[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-amino-5-bromobenzoate (PubChem CID 24557017) has the molecular formula C21H22BrN3O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-amino-5-bromobenzoate
PubChem CID24557017
Molecular FormulaC21H22BrN3O4
Molecular Weight460.33 g/mol
Exact Mass459.08
IUPAC Name[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESNc1ccc(Br)cc1C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CCCC1
InChIInChI=1S/C21H22BrN3O4/c22-13-9-10-17(23)16(11-13)21(28)29-12-19(26)25-18-8-4-3-7-15(18)20(27)24-14-5-1-2-6-14/h3-4,7-11,14H,1-2,5-6,12,23H2,(H,24,27)(H,25,26)
InChIKeyUPYUDNCGBRYACP-UHFFFAOYSA-N
XLogP3.50
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-bromobenzoate
CID 16539773
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 40813966
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149210
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549755
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 8634261
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] furan-2-carboxylate
CID 7813805
[2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149309
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 55490539
[2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149336
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535606
2-[[2-(3-bromophenyl)acetyl]amino]-N-cyclohexylbenzamide
CID 100698638
[2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149321

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-amino-5-bromobenzoate?
The IUPAC name of [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-amino-5-bromobenzoate (CID 24557017) is [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-amino-5-bromobenzoate.
What is the SMILES notation for [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-amino-5-bromobenzoate?
The canonical SMILES for [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-amino-5-bromobenzoate is Nc1ccc(Br)cc1C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CCCC1.
What is the InChIKey of [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-amino-5-bromobenzoate?
The InChIKey is UPYUDNCGBRYACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4/c22-13-9-10-17(23)16(11-13)21(28)29-12-19(26)25-18-8-4-3-7-15(18)20(27)24-14-5-1-2-6-14/h3-4,7-11,14H,1-2,5-6,12,23H2,(H,24,27)(H,25,26).
What are the key properties of [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-amino-5-bromobenzoate?
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-amino-5-bromobenzoate has a molecular weight of 460.33 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-amino-5-bromobenzoate is sourced from PubChem (CID 24557017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).