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

C21H21BrN2O4 — CID 16539773

IUPAC[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-bromobenzoate
SMILESO=C(COC(=O)c1ccccc1Br)Nc1ccccc1C(=O)NC1CCCC1
InChIInChI=1S/C21H21BrN2O4/c22-17-11-5-3-9-15(17)21(27)28-13-19(25)24-18-12-6-4-10-16(18)20(26)23-14-7-1-2-8-14/h3-6,9-12,14H,1-2,7-8,13H2,(H,23,26)(H,24,25)
InChIKeyCWGIPVUNUZHXAB-UHFFFAOYSA-N
MW445.31 g/mol
LogP3.92
Rot. Bonds6

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

[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-bromobenzoate (PubChem CID 16539773) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-bromobenzoate
PubChem CID16539773
Molecular FormulaC21H21BrN2O4
Molecular Weight445.31 g/mol
Exact Mass444.07
IUPAC Name[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-bromobenzoate
SMILESO=C(COC(=O)c1ccccc1Br)Nc1ccccc1C(=O)NC1CCCC1
InChIInChI=1S/C21H21BrN2O4/c22-17-11-5-3-9-15(17)21(27)28-13-19(25)24-18-12-6-4-10-16(18)20(26)23-14-7-1-2-8-14/h3-6,9-12,14H,1-2,7-8,13H2,(H,23,26)(H,24,25)
InChIKeyCWGIPVUNUZHXAB-UHFFFAOYSA-N
XLogP3.92
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-amino-5-bromobenzoate
CID 24557017
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549755
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] furan-2-carboxylate
CID 7813805
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 55490539
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 40813966
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 8634261
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515793
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 16519219
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725538
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535606
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 16500353
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate
CID 9454767

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-bromobenzoate?
The IUPAC name of [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-bromobenzoate (CID 16539773) is [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-bromobenzoate.
What is the SMILES notation for [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-bromobenzoate?
The canonical SMILES for [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-bromobenzoate is O=C(COC(=O)c1ccccc1Br)Nc1ccccc1C(=O)NC1CCCC1.
What is the InChIKey of [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-bromobenzoate?
The InChIKey is CWGIPVUNUZHXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c22-17-11-5-3-9-15(17)21(27)28-13-19(25)24-18-12-6-4-10-16(18)20(26)23-14-7-1-2-8-14/h3-6,9-12,14H,1-2,7-8,13H2,(H,23,26)(H,24,25).
What are the key properties of [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-bromobenzoate?
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-bromobenzoate has a molecular weight of 445.31 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-bromobenzoate is sourced from PubChem (CID 16539773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).