5-bromo-N-[3-[[2-(2,6-dimethylanilino)-2-oxoethyl]carbamoyl]phenyl]furan-2-carboxamide

C22H20BrN3O4 — CID 55770830

IUPAC5-bromo-N-[3-[[2-(2,6-dimethylanilino)-2-oxoethyl]carbamoyl]phenyl]furan-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)c1cccc(NC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C22H20BrN3O4/c1-13-5-3-6-14(2)20(13)26-19(27)12-24-21(28)15-7-4-8-16(11-15)25-22(29)17-9-10-18(23)30-17/h3-11H,12H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyQKXLMMKPIVDIHH-UHFFFAOYSA-N
MW470.32 g/mol
LogP4.28
Rot. Bonds6

About 5-bromo-N-[3-[[2-(2,6-dimethylanilino)-2-oxoethyl]carbamoyl]phenyl]furan-2-carboxamide

5-bromo-N-[3-[[2-(2,6-dimethylanilino)-2-oxoethyl]carbamoyl]phenyl]furan-2-carboxamide (PubChem CID 55770830) has the molecular formula C22H20BrN3O4 and a molecular weight of 470.32 g/mol. Its IUPAC name is 5-bromo-N-[3-[[2-(2,6-dimethylanilino)-2-oxoethyl]carbamoyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-[[2-(2,6-dimethylanilino)-2-oxoethyl]carbamoyl]phenyl]furan-2-carboxamide
PubChem CID55770830
Molecular FormulaC22H20BrN3O4
Molecular Weight470.32 g/mol
Exact Mass469.06
IUPAC Name5-bromo-N-[3-[[2-(2,6-dimethylanilino)-2-oxoethyl]carbamoyl]phenyl]furan-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)c1cccc(NC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C22H20BrN3O4/c1-13-5-3-6-14(2)20(13)26-19(27)12-24-21(28)15-7-4-8-16(11-15)25-22(29)17-9-10-18(23)30-17/h3-11H,12H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyQKXLMMKPIVDIHH-UHFFFAOYSA-N
XLogP4.28
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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5-bromo-N-[3-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoyl]phenyl]furan-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-[[2-(2,6-dimethylanilino)-2-oxoethyl]carbamoyl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[3-[[2-(2,6-dimethylanilino)-2-oxoethyl]carbamoyl]phenyl]furan-2-carboxamide (CID 55770830) is 5-bromo-N-[3-[[2-(2,6-dimethylanilino)-2-oxoethyl]carbamoyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-[[2-(2,6-dimethylanilino)-2-oxoethyl]carbamoyl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[3-[[2-(2,6-dimethylanilino)-2-oxoethyl]carbamoyl]phenyl]furan-2-carboxamide is Cc1cccc(C)c1NC(=O)CNC(=O)c1cccc(NC(=O)c2ccc(Br)o2)c1.
What is the InChIKey of 5-bromo-N-[3-[[2-(2,6-dimethylanilino)-2-oxoethyl]carbamoyl]phenyl]furan-2-carboxamide?
The InChIKey is QKXLMMKPIVDIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O4/c1-13-5-3-6-14(2)20(13)26-19(27)12-24-21(28)15-7-4-8-16(11-15)25-22(29)17-9-10-18(23)30-17/h3-11H,12H2,1-2H3,(H,24,28)(H,25,29)(H,26,27).
What are the key properties of 5-bromo-N-[3-[[2-(2,6-dimethylanilino)-2-oxoethyl]carbamoyl]phenyl]furan-2-carboxamide?
5-bromo-N-[3-[[2-(2,6-dimethylanilino)-2-oxoethyl]carbamoyl]phenyl]furan-2-carboxamide has a molecular weight of 470.32 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-[[2-(2,6-dimethylanilino)-2-oxoethyl]carbamoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 55770830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).