N-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

C18H19BrN2O5 — CID 43011577

About N-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

N-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 43011577) has the molecular formula C18H19BrN2O5 and a molecular weight of 423.26 g/mol. Its IUPAC name is N-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
• PubChem CID: 43011577
• Molecular Formula: C18H19BrN2O5
• Molecular Weight: 423.26 g/mol
• Exact Mass: 422.05
• IUPAC Name: N-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
• SMILES: CC(C)C(NC(=O)c1ccco1)C(=O)Nc1cc2c(cc1Br)OCCO2
• InChI: InChI=1S/C18H19BrN2O5/c1-10(2)16(21-17(22)13-4-3-5-24-13)18(23)20-12-9-15-14(8-11(12)19)25-6-7-26-15/h3-5,8-10,16H,6-7H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: SOJRAYMPBCYJAI-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 89.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.26
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?

The IUPAC name of N-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 43011577) is N-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is CC(C)C(NC(=O)c1ccco1)C(=O)Nc1cc2c(cc1Br)OCCO2.

What is the InChIKey of N-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?

The InChIKey is SOJRAYMPBCYJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O5/c1-10(2)16(21-17(22)13-4-3-5-24-13)18(23)20-12-9-15-14(8-11(12)19)25-6-7-26-15/h3-5,8-10,16H,6-7H2,1-2H3,(H,20,23)(H,21,22).

What are the key properties of N-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?

N-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 423.26 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 43011577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).