N-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C22H28BNO3 — CID 175122328

IUPACN-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC(C)(NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccc1
InChIInChI=1S/C22H28BNO3/c1-20(2,17-10-8-7-9-11-17)24-19(25)16-12-14-18(15-13-16)23-26-21(3,4)22(5,6)27-23/h7-15H,1-6H3,(H,24,25)
InChIKeyTXRYYNQYAVMQDQ-UHFFFAOYSA-N
MW365.28 g/mol
LogP3.65
Rot. Bonds4

About N-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 175122328) has the molecular formula C22H28BNO3 and a molecular weight of 365.28 g/mol. Its IUPAC name is N-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID175122328
Molecular FormulaC22H28BNO3
Molecular Weight365.28 g/mol
Exact Mass365.22
IUPAC NameN-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC(C)(NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccc1
InChIInChI=1S/C22H28BNO3/c1-20(2,17-10-8-7-9-11-17)24-19(25)16-12-14-18(15-13-16)23-26-21(3,4)22(5,6)27-23/h7-15H,1-6H3,(H,24,25)
InChIKeyTXRYYNQYAVMQDQ-UHFFFAOYSA-N
XLogP3.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenylpropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 175129057
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
tert-butyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 172766473
N-(2-phenylpropan-2-yl)-4-(trifluoromethyl)benzamide
CID 113091749
4-bromo-N-(2-phenylpropan-2-yl)benzamide
CID 47444769
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 70351953
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
methyl (2S)-3-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate
CID 172805135
N-(1-bicyclo[1.1.1]pentanyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166001366
N-(2-phenylpropan-2-yl)pyridine-3-carboxamide
CID 47444755
4-(dimethylsulfamoyl)-N-(2-phenylpropan-2-yl)benzamide
CID 113091738

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 175122328) is N-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC(C)(NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccc1.
What is the InChIKey of N-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is TXRYYNQYAVMQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BNO3/c1-20(2,17-10-8-7-9-11-17)24-19(25)16-12-14-18(15-13-16)23-26-21(3,4)22(5,6)27-23/h7-15H,1-6H3,(H,24,25).
What are the key properties of N-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 365.28 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 175122328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).