2-chloro-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide

C22H23ClN2O4 — CID 40987730

About 2-chloro-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide

2-chloro-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide (PubChem CID 40987730) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is 2-chloro-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
• PubChem CID: 40987730
• Molecular Formula: C22H23ClN2O4
• Molecular Weight: 414.89 g/mol
• Exact Mass: 414.13
• IUPAC Name: 2-chloro-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
• SMILES: O=C(NCCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2)c1ccccc1Cl
• InChI: InChI=1S/C22H23ClN2O4/c23-17-5-2-1-4-16(17)22(27)24-10-9-21(26)25-11-3-6-18(25)15-7-8-19-20(14-15)29-13-12-28-19/h1-2,4-5,7-8,14,18H,3,6,9-13H2,(H,24,27)/t18-/m0/s1
• InChIKey: CCBJRSVJRYIHJT-SFHVURJKSA-N
• XLogP: 3.59
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.89
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide?

The IUPAC name of 2-chloro-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide (CID 40987730) is 2-chloro-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide.

What is the SMILES notation for 2-chloro-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide?

The canonical SMILES for 2-chloro-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide is O=C(NCCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2)c1ccccc1Cl.

What is the InChIKey of 2-chloro-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide?

The InChIKey is CCBJRSVJRYIHJT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c23-17-5-2-1-4-16(17)22(27)24-10-9-21(26)25-11-3-6-18(25)15-7-8-19-20(14-15)29-13-12-28-19/h1-2,4-5,7-8,14,18H,3,6,9-13H2,(H,24,27)/t18-/m0/s1.

What are the key properties of 2-chloro-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide?

2-chloro-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide has a molecular weight of 414.89 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 40987730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).