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

C17H23BClNO3 — CID 176731238

IUPAC3-chloro-N-(1-methylcyclopropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(Cl)c2)CC1
InChIInChI=1S/C17H23BClNO3/c1-15(2)16(3,4)23-18(22-15)12-7-6-11(10-13(12)19)14(21)20-17(5)8-9-17/h6-7,10H,8-9H2,1-5H3,(H,20,21)
InChIKeyURAREFJMQNDJQJ-UHFFFAOYSA-N
MW335.64 g/mol
LogP2.92
Rot. Bonds3

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

3-chloro-N-(1-methylcyclopropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 176731238) has the molecular formula C17H23BClNO3 and a molecular weight of 335.64 g/mol. Its IUPAC name is 3-chloro-N-(1-methylcyclopropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(1-methylcyclopropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID176731238
Molecular FormulaC17H23BClNO3
Molecular Weight335.64 g/mol
Exact Mass335.15
IUPAC Name3-chloro-N-(1-methylcyclopropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(Cl)c2)CC1
InChIInChI=1S/C17H23BClNO3/c1-15(2)16(3,4)23-18(22-15)12-7-6-11(10-13(12)19)14(21)20-17(5)8-9-17/h6-7,10H,8-9H2,1-5H3,(H,20,21)
InChIKeyURAREFJMQNDJQJ-UHFFFAOYSA-N
XLogP2.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.64
LogP ≤ 52.92
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-(1-bicyclo[1.1.1]pentanyl)-3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176731373
N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176730928
[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-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 176731312
3-chloro-4-iodo-N-(1-methylcyclohexyl)benzamide
CID 103222033
4-chloro-N-cyclobutyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 139030359
4-chloro-N-(1-methylcyclopropyl)-3-nitrobenzamide
CID 18712030
3-chloro-4-hydroxy-N-(4-methylpiperidin-4-yl)benzamide
CID 114696153
3-chloro-N-(1-methylcyclopropyl)-4-piperazin-1-ylbenzamide
CID 135187431
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
3,4-dichloro-N-(1-methylcyclopropyl)-5-sulfamoylbenzamide
CID 113486130

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-methylcyclopropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of 3-chloro-N-(1-methylcyclopropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 176731238) is 3-chloro-N-(1-methylcyclopropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for 3-chloro-N-(1-methylcyclopropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for 3-chloro-N-(1-methylcyclopropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC1(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(Cl)c2)CC1.
What is the InChIKey of 3-chloro-N-(1-methylcyclopropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is URAREFJMQNDJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BClNO3/c1-15(2)16(3,4)23-18(22-15)12-7-6-11(10-13(12)19)14(21)20-17(5)8-9-17/h6-7,10H,8-9H2,1-5H3,(H,20,21).
What are the key properties of 3-chloro-N-(1-methylcyclopropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
3-chloro-N-(1-methylcyclopropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 335.64 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 3-chloro-N-(1-methylcyclopropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 176731238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).