3-(benzimidazol-1-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide

C20H20ClN3O3 — CID 17484178

About 3-(benzimidazol-1-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide

3-(benzimidazol-1-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide (PubChem CID 17484178) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-(benzimidazol-1-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide
• PubChem CID: 17484178
• Molecular Formula: C20H20ClN3O3
• Molecular Weight: 385.85 g/mol
• Exact Mass: 385.12
• IUPAC Name: 3-(benzimidazol-1-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide
• SMILES: O=C(CCn1cnc2ccccc21)NCc1cc(Cl)c2c(c1)OCCCO2
• InChI: InChI=1S/C20H20ClN3O3/c21-15-10-14(11-18-20(15)27-9-3-8-26-18)12-22-19(25)6-7-24-13-23-16-4-1-2-5-17(16)24/h1-2,4-5,10-11,13H,3,6-9,12H2,(H,22,25)
• InChIKey: UKCRDTRVOOGSCJ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.85
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide?

The IUPAC name of 3-(benzimidazol-1-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide (CID 17484178) is 3-(benzimidazol-1-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide.

What is the SMILES notation for 3-(benzimidazol-1-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide?

The canonical SMILES for 3-(benzimidazol-1-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide is O=C(CCn1cnc2ccccc21)NCc1cc(Cl)c2c(c1)OCCCO2.

What is the InChIKey of 3-(benzimidazol-1-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide?

The InChIKey is UKCRDTRVOOGSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c21-15-10-14(11-18-20(15)27-9-3-8-26-18)12-22-19(25)6-7-24-13-23-16-4-1-2-5-17(16)24/h1-2,4-5,10-11,13H,3,6-9,12H2,(H,22,25).

What are the key properties of 3-(benzimidazol-1-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide?

3-(benzimidazol-1-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide has a molecular weight of 385.85 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzimidazol-1-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide is sourced from PubChem (CID 17484178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).