2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide

C20H21Cl2NO3 — CID 16563713

About 2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide

2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide (PubChem CID 16563713) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is 2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: 2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
• PubChem CID: 16563713
• Molecular Formula: C20H21Cl2NO3
• Molecular Weight: 394.30 g/mol
• Exact Mass: 393.09
• IUPAC Name: 2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
• SMILES: CC(C)C(NC(=O)c1cccc(Cl)c1Cl)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C20H21Cl2NO3/c1-12(2)19(23-20(24)14-5-3-6-15(21)18(14)22)13-7-8-16-17(11-13)26-10-4-9-25-16/h3,5-8,11-12,19H,4,9-10H2,1-2H3,(H,23,24)
• InChIKey: BGGALBKTLWEASP-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.30
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide?

The IUPAC name of 2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide (CID 16563713) is 2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide.

What is the SMILES notation for 2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide?

The canonical SMILES for 2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide is CC(C)C(NC(=O)c1cccc(Cl)c1Cl)c1ccc2c(c1)OCCCO2.

What is the InChIKey of 2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide?

The InChIKey is BGGALBKTLWEASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c1-12(2)19(23-20(24)14-5-3-6-15(21)18(14)22)13-7-8-16-17(11-13)26-10-4-9-25-16/h3,5-8,11-12,19H,4,9-10H2,1-2H3,(H,23,24).

What are the key properties of 2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide?

2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide has a molecular weight of 394.30 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide is sourced from PubChem (CID 16563713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).