2,5-dichloro-N-[2-[[(1R)-3-methyl-1-(3,3,4,4-tetramethyloxaboretan-2-yl)butyl]amino]-2-oxoethyl]benzamide;ethane

C22H35BCl2N2O3 — CID 142533840

About 2,5-dichloro-N-[2-[[(1R)-3-methyl-1-(3,3,4,4-tetramethyloxaboretan-2-yl)butyl]amino]-2-oxoethyl]benzamide;ethane

2,5-dichloro-N-[2-[[(1R)-3-methyl-1-(3,3,4,4-tetramethyloxaboretan-2-yl)butyl]amino]-2-oxoethyl]benzamide;ethane (PubChem CID 142533840) has the molecular formula C22H35BCl2N2O3 and a molecular weight of 457.25 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-[[(1R)-3-methyl-1-(3,3,4,4-tetramethyloxaboretan-2-yl)butyl]amino]-2-oxoethyl]benzamide;ethane.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[2-[[(1R)-3-methyl-1-(3,3,4,4-tetramethyloxaboretan-2-yl)butyl]amino]-2-oxoethyl]benzamide;ethane
• PubChem CID: 142533840
• Molecular Formula: C22H35BCl2N2O3
• Molecular Weight: 457.25 g/mol
• Exact Mass: 456.21
• IUPAC Name: 2,5-dichloro-N-[2-[[(1R)-3-methyl-1-(3,3,4,4-tetramethyloxaboretan-2-yl)butyl]amino]-2-oxoethyl]benzamide;ethane
• SMILES: CC.CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(C)(C)C1(C)C
• InChI: InChI=1S/C20H29BCl2N2O3.C2H6/c1-12(2)9-16(21-19(3,4)20(5,6)28-21)25-17(26)11-24-18(27)14-10-13(22)7-8-15(14)23;1-2/h7-8,10,12,16H,9,11H2,1-6H3,(H,24,27)(H,25,26);1-2H3/t16-;/m0./s1
• InChIKey: RTYDNWZXFZNFOQ-NTISSMGPSA-N
• XLogP: 5.40
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.25
LogP ≤ 5	5.40
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)-3-methyl-1-(3,3,4,4-tetramethyloxaboretan-2-yl)butyl]amino]-2-oxoethyl]benzamide;ethane?

The IUPAC name of 2,5-dichloro-N-[2-[[(1R)-3-methyl-1-(3,3,4,4-tetramethyloxaboretan-2-yl)butyl]amino]-2-oxoethyl]benzamide;ethane (CID 142533840) is 2,5-dichloro-N-[2-[[(1R)-3-methyl-1-(3,3,4,4-tetramethyloxaboretan-2-yl)butyl]amino]-2-oxoethyl]benzamide;ethane.

What is the SMILES notation for 2,5-dichloro-N-[2-[[(1R)-3-methyl-1-(3,3,4,4-tetramethyloxaboretan-2-yl)butyl]amino]-2-oxoethyl]benzamide;ethane?

The canonical SMILES for 2,5-dichloro-N-[2-[[(1R)-3-methyl-1-(3,3,4,4-tetramethyloxaboretan-2-yl)butyl]amino]-2-oxoethyl]benzamide;ethane is CC.CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(C)(C)C1(C)C.

What is the InChIKey of 2,5-dichloro-N-[2-[[(1R)-3-methyl-1-(3,3,4,4-tetramethyloxaboretan-2-yl)butyl]amino]-2-oxoethyl]benzamide;ethane?

The InChIKey is RTYDNWZXFZNFOQ-NTISSMGPSA-N. The full InChI is InChI=1S/C20H29BCl2N2O3.C2H6/c1-12(2)9-16(21-19(3,4)20(5,6)28-21)25-17(26)11-24-18(27)14-10-13(22)7-8-15(14)23;1-2/h7-8,10,12,16H,9,11H2,1-6H3,(H,24,27)(H,25,26);1-2H3/t16-;/m0./s1.

What are the key properties of 2,5-dichloro-N-[2-[[(1R)-3-methyl-1-(3,3,4,4-tetramethyloxaboretan-2-yl)butyl]amino]-2-oxoethyl]benzamide;ethane?

2,5-dichloro-N-[2-[[(1R)-3-methyl-1-(3,3,4,4-tetramethyloxaboretan-2-yl)butyl]amino]-2-oxoethyl]benzamide;ethane has a molecular weight of 457.25 g/mol, XLogP of 5.40, 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)-3-methyl-1-(3,3,4,4-tetramethyloxaboretan-2-yl)butyl]amino]-2-oxoethyl]benzamide;ethane is sourced from PubChem (CID 142533840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).