N-ethyl-3-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C18H28BNO4 — CID 138986042

IUPACN-ethyl-3-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(OC(C)C)c1
InChIInChI=1S/C18H28BNO4/c1-8-20-16(21)13-9-10-14(15(11-13)22-12(2)3)19-23-17(4,5)18(6,7)24-19/h9-12H,8H2,1-7H3,(H,20,21)
InChIKeyCITXTXBRHRAMHG-UHFFFAOYSA-N
MW333.24 g/mol
LogP2.52
Rot. Bonds5

About N-ethyl-3-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N-ethyl-3-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 138986042) has the molecular formula C18H28BNO4 and a molecular weight of 333.24 g/mol. Its IUPAC name is N-ethyl-3-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-ethyl-3-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID138986042
Molecular FormulaC18H28BNO4
Molecular Weight333.24 g/mol
Exact Mass333.21
IUPAC NameN-ethyl-3-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(OC(C)C)c1
InChIInChI=1S/C18H28BNO4/c1-8-20-16(21)13-9-10-14(15(11-13)22-12(2)3)19-23-17(4,5)18(6,7)24-19/h9-12H,8H2,1-7H3,(H,20,21)
InChIKeyCITXTXBRHRAMHG-UHFFFAOYSA-N
XLogP2.52
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 138985706
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide
CID 138805676
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzamide
CID 176508254
N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,2,2-trifluoroethoxy)benzamide
CID 138753077
3-(difluoromethoxy)-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 164888639
N-ethyl-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 66691208
3-chloro-N-(1-methylcyclopropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176731238
methyl 2-[2-[(2-methoxy-2-oxoethyl)-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[5-propan-2-yloxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate
CID 145270604
N-[4-propan-2-yloxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 166594072
2-(2-ethoxy-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138987094
N-ethyl-3-methyl-4-propan-2-ylbenzamide
CID 58969990

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-ethyl-3-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 138986042) is N-ethyl-3-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-ethyl-3-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-ethyl-3-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(OC(C)C)c1.
What is the InChIKey of N-ethyl-3-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is CITXTXBRHRAMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO4/c1-8-20-16(21)13-9-10-14(15(11-13)22-12(2)3)19-23-17(4,5)18(6,7)24-19/h9-12H,8H2,1-7H3,(H,20,21).
What are the key properties of N-ethyl-3-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-ethyl-3-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 333.24 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 138986042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).