2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide

C₁₈H₂₅BCl₂N₂O₃ — CID 142418320

About 2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide

2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide (PubChem CID 142418320) has the molecular formula C₁₈H₂₅BCl₂N₂O₃ and a molecular weight of 399.13 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide
• PubChem CID: 142418320
• Molecular Formula: C₁₈H₂₅BCl₂N₂O₃
• Molecular Weight: 399.13 g/mol
• Exact Mass: 398.13
• IUPAC Name: 2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(C)C1C
• InChI: InChI=1S/C18H25BCl2N2O3/c1-10(2)7-16(19-11(3)12(4)26-19)23-17(24)9-22-18(25)14-8-13(20)5-6-15(14)21/h5-6,8,10-12,16H,7,9H2,1-4H3,(H,22,25)(H,23,24)/t11?,12?,16-/m0/s1
• InChIKey: DMRSXPVQKMUBKA-PPUFBPAQSA-N
• XLogP: 3.59
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.13
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide?

The IUPAC name of 2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide (CID 142418320) is 2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide.

What is the SMILES notation for 2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide?

The canonical SMILES for 2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide is CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(C)C1C.

What is the InChIKey of 2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide?

The InChIKey is DMRSXPVQKMUBKA-PPUFBPAQSA-N. The full InChI is InChI=1S/C18H25BCl2N2O3/c1-10(2)7-16(19-11(3)12(4)26-19)23-17(24)9-22-18(25)14-8-13(20)5-6-15(14)21/h5-6,8,10-12,16H,7,9H2,1-4H3,(H,22,25)(H,23,24)/t11?,12?,16-/m0/s1.

What are the key properties of 2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide?

2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide has a molecular weight of 399.13 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 142418320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142418320 — identifiers, structure, computed properties (public domain)

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