4-bromo-N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]benzamide

C21H21BrN2O4 — CID 43000654

About 4-bromo-N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]benzamide

4-bromo-N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]benzamide (PubChem CID 43000654) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is 4-bromo-N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]benzamide
• PubChem CID: 43000654
• Molecular Formula: C21H21BrN2O4
• Molecular Weight: 445.31 g/mol
• Exact Mass: 444.07
• IUPAC Name: 4-bromo-N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]benzamide
• SMILES: O=C(CCNC(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OC1(CCCC1)O2
• InChI: InChI=1S/C21H21BrN2O4/c22-15-5-3-14(4-6-15)20(26)23-12-9-19(25)24-16-7-8-17-18(13-16)28-21(27-17)10-1-2-11-21/h3-8,13H,1-2,9-12H2,(H,23,26)(H,24,25)
• InChIKey: ZZKSAFGECKJBRC-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.31
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]benzamide?

The IUPAC name of 4-bromo-N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]benzamide (CID 43000654) is 4-bromo-N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]benzamide.

What is the SMILES notation for 4-bromo-N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]benzamide?

The canonical SMILES for 4-bromo-N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]benzamide is O=C(CCNC(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OC1(CCCC1)O2.

What is the InChIKey of 4-bromo-N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]benzamide?

The InChIKey is ZZKSAFGECKJBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c22-15-5-3-14(4-6-15)20(26)23-12-9-19(25)24-16-7-8-17-18(13-16)28-21(27-17)10-1-2-11-21/h3-8,13H,1-2,9-12H2,(H,23,26)(H,24,25).

What are the key properties of 4-bromo-N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]benzamide?

4-bromo-N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]benzamide has a molecular weight of 445.31 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]benzamide is sourced from PubChem (CID 43000654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).