N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide

C16H24BNO3 — CID 177477440

IUPACN-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H24BNO3/c1-6-8-14(19)18-13-10-7-9-12(11-13)17-20-15(2,3)16(4,5)21-17/h7,9-11H,6,8H2,1-5H3,(H,18,19)
InChIKeyLLOUWYHAXXXGRG-UHFFFAOYSA-N
MW289.18 g/mol
LogP2.72
Rot. Bonds4

About N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide

N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide (PubChem CID 177477440) has the molecular formula C16H24BNO3 and a molecular weight of 289.18 g/mol. Its IUPAC name is N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide.

Molecular Properties

Compound NameN-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
PubChem CID177477440
Molecular FormulaC16H24BNO3
Molecular Weight289.18 g/mol
Exact Mass289.18
IUPAC NameN-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H24BNO3/c1-6-8-14(19)18-13-10-7-9-12(11-13)17-20-15(2,3)16(4,5)21-17/h7,9-11H,6,8H2,1-5H3,(H,18,19)
InChIKeyLLOUWYHAXXXGRG-UHFFFAOYSA-N
XLogP2.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 52.72
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-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
CID 164648968
N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 17189167
5-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-3-carboxamide
CID 140927802
N-[3-[ethyl(methyl)amino]phenyl]butanamide
CID 91181927
N-[3-(butanoylamino)phenyl]-4-chlorobutanamide
CID 17187674
3-(butanoylamino)benzoate
CID 5092431
1-(5-chloro-2-methoxyphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 56776853
N-(3-methylsulfonylphenyl)butanamide
CID 37391541
N-[3-(butanoylamino)phenyl]cyclopropanecarboxamide
CID 17187554
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
3-chloro-N-[3-(propanoylamino)phenyl]propanamide
CID 61251232
3-(5-ethylfuran-2-yl)-N-[3-[3-(5-ethylfuran-2-yl)propanoylamino]phenyl]propanamide
CID 2979888

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide?
The IUPAC name of N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide (CID 177477440) is N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide.
What is the SMILES notation for N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide?
The canonical SMILES for N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide is CCCC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide?
The InChIKey is LLOUWYHAXXXGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BNO3/c1-6-8-14(19)18-13-10-7-9-12(11-13)17-20-15(2,3)16(4,5)21-17/h7,9-11H,6,8H2,1-5H3,(H,18,19).
What are the key properties of N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide?
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide has a molecular weight of 289.18 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide is sourced from PubChem (CID 177477440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).