[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

C22H18BrN3O5 — CID 2411629

IUPAC[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C22H18BrN3O5/c1-30-19-5-3-2-4-18(19)26-21(28)14-6-8-17(9-7-14)25-20(27)13-31-22(29)15-10-16(23)12-24-11-15/h2-12H,13H2,1H3,(H,25,27)(H,26,28)
InChIKeyTVUZZWDMBRSVNH-UHFFFAOYSA-N
MW484.31 g/mol
LogP3.90
Rot. Bonds7

About [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 2411629) has the molecular formula C22H18BrN3O5 and a molecular weight of 484.31 g/mol. Its IUPAC name is [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID2411629
Molecular FormulaC22H18BrN3O5
Molecular Weight484.31 g/mol
Exact Mass483.04
IUPAC Name[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C22H18BrN3O5/c1-30-19-5-3-2-4-18(19)26-21(28)14-6-8-17(9-7-14)25-20(27)13-31-22(29)15-10-16(23)12-24-11-15/h2-12H,13H2,1H3,(H,25,27)(H,26,28)
InChIKeyTVUZZWDMBRSVNH-UHFFFAOYSA-N
XLogP3.90
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.31
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 2411629) is [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2cncc(Br)c2)cc1.
What is the InChIKey of [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is TVUZZWDMBRSVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O5/c1-30-19-5-3-2-4-18(19)26-21(28)14-6-8-17(9-7-14)25-20(27)13-31-22(29)15-10-16(23)12-24-11-15/h2-12H,13H2,1H3,(H,25,27)(H,26,28).
What are the key properties of [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 484.31 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2411629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).