N-(1-bicyclo[1.1.1]pentanyl)-3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C18H23BClNO3 — CID 176731373

IUPACN-(1-bicyclo[1.1.1]pentanyl)-3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2ccc(C(=O)NC34CC(C3)C4)cc2Cl)OC1(C)C
InChIInChI=1S/C18H23BClNO3/c1-16(2)17(3,4)24-19(23-16)13-6-5-12(7-14(13)20)15(22)21-18-8-11(9-18)10-18/h5-7,11H,8-10H2,1-4H3,(H,21,22)
InChIKeyBMMUGWHJRDWTST-UHFFFAOYSA-N
MW347.65 g/mol
LogP2.92
Rot. Bonds3

About N-(1-bicyclo[1.1.1]pentanyl)-3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N-(1-bicyclo[1.1.1]pentanyl)-3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 176731373) has the molecular formula C18H23BClNO3 and a molecular weight of 347.65 g/mol. Its IUPAC name is N-(1-bicyclo[1.1.1]pentanyl)-3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-(1-bicyclo[1.1.1]pentanyl)-3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID176731373
Molecular FormulaC18H23BClNO3
Molecular Weight347.65 g/mol
Exact Mass347.15
IUPAC NameN-(1-bicyclo[1.1.1]pentanyl)-3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2ccc(C(=O)NC34CC(C3)C4)cc2Cl)OC1(C)C
InChIInChI=1S/C18H23BClNO3/c1-16(2)17(3,4)24-19(23-16)13-6-5-12(7-14(13)20)15(22)21-18-8-11(9-18)10-18/h5-7,11H,8-10H2,1-4H3,(H,21,22)
InChIKeyBMMUGWHJRDWTST-UHFFFAOYSA-N
XLogP2.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.65
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1-bicyclo[1.1.1]pentanyl)-3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-(1-methylcyclopropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176731238
N-(1-bicyclo[1.1.1]pentanyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166001366
[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 176731312
N-(1-adamantyl)-4-bromo-3-chlorobenzamide
CID 81295141
4-chloro-N-cyclobutyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 139030359
[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3,3-difluoropiperidin-1-yl)methanone
CID 176731327
3-chloro-N-methyl-N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride
CID 176731271
[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
CID 176731369
[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone
CID 75487024
4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid
CID 178070536
N-(1-adamantyl)-4-chlorobenzamide
CID 2848134
N-(1-adamantyl)-3,5-dichloro-4-methoxybenzamide
CID 17102619

Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 176731373) is N-(1-bicyclo[1.1.1]pentanyl)-3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-(1-bicyclo[1.1.1]pentanyl)-3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-(1-bicyclo[1.1.1]pentanyl)-3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC1(C)OB(c2ccc(C(=O)NC34CC(C3)C4)cc2Cl)OC1(C)C.
What is the InChIKey of N-(1-bicyclo[1.1.1]pentanyl)-3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is BMMUGWHJRDWTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BClNO3/c1-16(2)17(3,4)24-19(23-16)13-6-5-12(7-14(13)20)15(22)21-18-8-11(9-18)10-18/h5-7,11H,8-10H2,1-4H3,(H,21,22).
What are the key properties of N-(1-bicyclo[1.1.1]pentanyl)-3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-(1-bicyclo[1.1.1]pentanyl)-3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 347.65 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bicyclo[1.1.1]pentanyl)-3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 176731373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).