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

C16H24BNO3 — CID 66818683

IUPACN,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCc1cc(C(=O)N(C)C)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H24BNO3/c1-11-10-12(14(19)18(6)7)8-9-13(11)17-20-15(2,3)16(4,5)21-17/h8-10H,1-7H3
InChIKeyHMCNCVMNVBYJDL-UHFFFAOYSA-N
MW289.18 g/mol
LogP2.00
Rot. Bonds2

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

N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 66818683) has the molecular formula C16H24BNO3 and a molecular weight of 289.18 g/mol. Its IUPAC name is N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID66818683
Molecular FormulaC16H24BNO3
Molecular Weight289.18 g/mol
Exact Mass289.18
IUPAC NameN,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCc1cc(C(=O)N(C)C)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H24BNO3/c1-11-10-12(14(19)18(6)7)8-9-13(11)17-20-15(2,3)16(4,5)21-17/h8-10H,1-7H3
InChIKeyHMCNCVMNVBYJDL-UHFFFAOYSA-N
XLogP2.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153360804
3-(difluoromethoxy)-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 164888639
N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 66587807
N,N,3-trimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 53217299
N,N,5-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxamide
CID 163411000
N-(furan-2-ylmethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 75486487
benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 162340793
4-hydroxy-N,N,3-trimethylbenzamide
CID 59263635
N-cyclopropyl-3-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176730240
4-ethynyl-N,N,3-trimethylbenzamide
CID 154827540
3-methylimino-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine
CID 174090791
4-ethyl-N,N,3-trimethylbenzamide
CID 150723672

Frequently Asked Questions

What is the IUPAC name of N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 66818683) is N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is Cc1cc(C(=O)N(C)C)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is HMCNCVMNVBYJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BNO3/c1-11-10-12(14(19)18(6)7)8-9-13(11)17-20-15(2,3)16(4,5)21-17/h8-10H,1-7H3.
What are the key properties of N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 289.18 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 66818683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).