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

C16H22BNO3 — CID 91809671

IUPACN-prop-2-enyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESC=CCNC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H22BNO3/c1-6-10-18-14(19)12-8-7-9-13(11-12)17-20-15(2,3)16(4,5)21-17/h6-9,11H,1,10H2,2-5H3,(H,18,19)
InChIKeyXUXUPJSGVSOBRJ-UHFFFAOYSA-N
MW287.17 g/mol
LogP1.90
Rot. Bonds4

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

N-prop-2-enyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 91809671) has the molecular formula C16H22BNO3 and a molecular weight of 287.17 g/mol. Its IUPAC name is N-prop-2-enyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-prop-2-enyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID91809671
Molecular FormulaC16H22BNO3
Molecular Weight287.17 g/mol
Exact Mass287.17
IUPAC NameN-prop-2-enyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESC=CCNC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H22BNO3/c1-6-10-18-14(19)12-8-7-9-13(11-12)17-20-15(2,3)16(4,5)21-17/h6-9,11H,1,10H2,2-5H3,(H,18,19)
InChIKeyXUXUPJSGVSOBRJ-UHFFFAOYSA-N
XLogP1.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 2769538
N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176730928
N-(6-hydroxyhexyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 46738029
methyl 2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 123419107
N-(2-phenylpropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 175129057
3-ethoxy-N-prop-2-enylbenzamide
CID 4957446
3-cyano-N-prop-2-enylbenzamide
CID 24701030
3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 139592753
3-nitro-N-prop-2-enylbenzamide
CID 2832220
N-piperidin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride
CID 176730943
3-(methylsulfanylmethyl)-N-prop-2-enylbenzamide
CID 60667719
3-(propanoylamino)-N-prop-2-enylbenzamide
CID 47265411

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-prop-2-enyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 91809671) is N-prop-2-enyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-prop-2-enyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-prop-2-enyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is C=CCNC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N-prop-2-enyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is XUXUPJSGVSOBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO3/c1-6-10-18-14(19)12-8-7-9-13(11-12)17-20-15(2,3)16(4,5)21-17/h6-9,11H,1,10H2,2-5H3,(H,18,19).
What are the key properties of N-prop-2-enyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-prop-2-enyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 287.17 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 91809671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).