5-bromo-N-[2-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide

C21H22BrN3O4 — CID 55981246

IUPAC5-bromo-N-[2-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide
SMILESCN(C(=O)c1ccc(Br)o1)c1ccccc1C(=O)NCC(c1ccco1)N(C)C
InChIInChI=1S/C21H22BrN3O4/c1-24(2)16(17-9-6-12-28-17)13-23-20(26)14-7-4-5-8-15(14)25(3)21(27)18-10-11-19(22)29-18/h4-12,16H,13H2,1-3H3,(H,23,26)
InChIKeyWJQOWPKSWAXQML-UHFFFAOYSA-N
MW460.33 g/mol
LogP3.94
Rot. Bonds7

About 5-bromo-N-[2-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide

5-bromo-N-[2-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide (PubChem CID 55981246) has the molecular formula C21H22BrN3O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is 5-bromo-N-[2-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide
PubChem CID55981246
Molecular FormulaC21H22BrN3O4
Molecular Weight460.33 g/mol
Exact Mass459.08
IUPAC Name5-bromo-N-[2-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide
SMILESCN(C(=O)c1ccc(Br)o1)c1ccccc1C(=O)NCC(c1ccco1)N(C)C
InChIInChI=1S/C21H22BrN3O4/c1-24(2)16(17-9-6-12-28-17)13-23-20(26)14-7-4-5-8-15(14)25(3)21(27)18-10-11-19(22)29-18/h4-12,16H,13H2,1-3H3,(H,23,26)
InChIKeyWJQOWPKSWAXQML-UHFFFAOYSA-N
XLogP3.94
TPSA78.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide (CID 55981246) is 5-bromo-N-[2-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide is CN(C(=O)c1ccc(Br)o1)c1ccccc1C(=O)NCC(c1ccco1)N(C)C.
What is the InChIKey of 5-bromo-N-[2-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide?
The InChIKey is WJQOWPKSWAXQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4/c1-24(2)16(17-9-6-12-28-17)13-23-20(26)14-7-4-5-8-15(14)25(3)21(27)18-10-11-19(22)29-18/h4-12,16H,13H2,1-3H3,(H,23,26).
What are the key properties of 5-bromo-N-[2-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide?
5-bromo-N-[2-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide has a molecular weight of 460.33 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide is sourced from PubChem (CID 55981246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).