[2-(4-bromoanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate

C20H19BrN2O4 — CID 18776364

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESO=C(COC(=O)c1ccc(CN2CCCC2=O)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C20H19BrN2O4/c21-16-7-9-17(10-8-16)22-18(24)13-27-20(26)15-5-3-14(4-6-15)12-23-11-1-2-19(23)25/h3-10H,1-2,11-13H2,(H,22,24)
InChIKeyVRSSHGDVBCBNRY-UHFFFAOYSA-N
MW431.29 g/mol
LogP3.37
Rot. Bonds6

About [2-(4-bromoanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate

[2-(4-bromoanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 18776364) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
PubChem CID18776364
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESO=C(COC(=O)c1ccc(CN2CCCC2=O)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C20H19BrN2O4/c21-16-7-9-17(10-8-16)22-18(24)13-27-20(26)15-5-3-14(4-6-15)12-23-11-1-2-19(23)25/h3-10H,1-2,11-13H2,(H,22,24)
InChIKeyVRSSHGDVBCBNRY-UHFFFAOYSA-N
XLogP3.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-bromoanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate with MolForge

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 30811701
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888059
[2-(2-fluoroanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7491309
[2-oxo-2-(propylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888225
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888043
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888092
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 99940050
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7644623
[2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488892
[2-oxo-2-(4-propylphenyl)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55380362
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7491496
1-[(4-bromophenyl)methyl]azepan-2-one
CID 55137398

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (CID 18776364) is [2-(4-bromoanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is O=C(COC(=O)c1ccc(CN2CCCC2=O)cc1)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is VRSSHGDVBCBNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c21-16-7-9-17(10-8-16)22-18(24)13-27-20(26)15-5-3-14(4-6-15)12-23-11-1-2-19(23)25/h3-10H,1-2,11-13H2,(H,22,24).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
[2-(4-bromoanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 431.29 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 18776364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).