4-chloro-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide

C21H22ClN3O4 — CID 50820303

About 4-chloro-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide

4-chloro-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide (PubChem CID 50820303) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 4-chloro-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
• PubChem CID: 50820303
• Molecular Formula: C21H22ClN3O4
• Molecular Weight: 415.88 g/mol
• Exact Mass: 415.13
• IUPAC Name: 4-chloro-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
• SMILES: O=C(N/C(=N\CC1CCCO1)Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1
• InChI: InChI=1S/C21H22ClN3O4/c22-15-5-3-14(4-6-15)20(26)25-21(23-13-17-2-1-9-27-17)24-16-7-8-18-19(12-16)29-11-10-28-18/h3-8,12,17H,1-2,9-11,13H2,(H2,23,24,25,26)
• InChIKey: UPFZRGZFEIDWNM-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 81.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.88
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide?

The IUPAC name of 4-chloro-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide (CID 50820303) is 4-chloro-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide.

What is the SMILES notation for 4-chloro-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide?

The canonical SMILES for 4-chloro-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide is O=C(N/C(=N\CC1CCCO1)Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide?

The InChIKey is UPFZRGZFEIDWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c22-15-5-3-14(4-6-15)20(26)25-21(23-13-17-2-1-9-27-17)24-16-7-8-18-19(12-16)29-11-10-28-18/h3-8,12,17H,1-2,9-11,13H2,(H2,23,24,25,26).

What are the key properties of 4-chloro-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide?

4-chloro-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 415.88 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50820303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).