N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propanamide

C30H41BN2O4 — CID 122225904

About N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propanamide

N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propanamide (PubChem CID 122225904) has the molecular formula C30H41BN2O4 and a molecular weight of 504.48 g/mol. Its IUPAC name is N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propanamide.

Molecular Properties

• Compound Name: N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propanamide
• PubChem CID: 122225904
• Molecular Formula: C30H41BN2O4
• Molecular Weight: 504.48 g/mol
• Exact Mass: 504.32
• IUPAC Name: N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propanamide
• SMILES: CCC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCCC1)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
• InChI: InChI=1S/C30H41BN2O4/c1-6-26(34)33(21-22-14-9-7-10-15-22)27(28(35)32-25-18-11-8-12-19-25)23-16-13-17-24(20-23)31-36-29(2,3)30(4,5)37-31/h7,9-10,13-17,20,25,27H,6,8,11-12,18-19,21H2,1-5H3,(H,32,35)
• InChIKey: XKGGQIZFSPRQQA-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.48
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propanamide?

The IUPAC name of N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propanamide (CID 122225904) is N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propanamide.

What is the SMILES notation for N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propanamide?

The canonical SMILES for N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propanamide is CCC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCCC1)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.

What is the InChIKey of N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propanamide?

The InChIKey is XKGGQIZFSPRQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41BN2O4/c1-6-26(34)33(21-22-14-9-7-10-15-22)27(28(35)32-25-18-11-8-12-19-25)23-16-13-17-24(20-23)31-36-29(2,3)30(4,5)37-31/h7,9-10,13-17,20,25,27H,6,8,11-12,18-19,21H2,1-5H3,(H,32,35).

What are the key properties of N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propanamide?

N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propanamide has a molecular weight of 504.48 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propanamide is sourced from PubChem (CID 122225904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).