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

C17H23BClNO3 — CID 139030359

IUPAC4-chloro-N-cyclobutyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2cc(C(=O)NC3CCC3)ccc2Cl)OC1(C)C
InChIInChI=1S/C17H23BClNO3/c1-16(2)17(3,4)23-18(22-16)13-10-11(8-9-14(13)19)15(21)20-12-6-5-7-12/h8-10,12H,5-7H2,1-4H3,(H,20,21)
InChIKeyGJJOPGKYQFVBPC-UHFFFAOYSA-N
MW335.64 g/mol
LogP2.92
Rot. Bonds3

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

4-chloro-N-cyclobutyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 139030359) has the molecular formula C17H23BClNO3 and a molecular weight of 335.64 g/mol. Its IUPAC name is 4-chloro-N-cyclobutyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-cyclobutyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID139030359
Molecular FormulaC17H23BClNO3
Molecular Weight335.64 g/mol
Exact Mass335.15
IUPAC Name4-chloro-N-cyclobutyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2cc(C(=O)NC3CCC3)ccc2Cl)OC1(C)C
InChIInChI=1S/C17H23BClNO3/c1-16(2)17(3,4)23-18(22-16)13-10-11(8-9-14(13)19)15(21)20-12-6-5-7-12/h8-10,12H,5-7H2,1-4H3,(H,20,21)
InChIKeyGJJOPGKYQFVBPC-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

[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone
CID 75487024
[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 139030360
N-(1-bicyclo[1.1.1]pentanyl)-3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176731373
3-bromo-4-chloro-N-cycloheptylbenzamide
CID 107999241
tert-butyl 4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 53432591
4-chloro-N-cyclobutyl-3-nitrobenzamide
CID 62415356
3-chloro-N-(1-methylcyclopropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176731238
tert-butyl 4-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]piperidine-1-carboxylate
CID 176731481
N-cyclobutyl-3,4-dimethylbenzamide;ethane
CID 142916267
4-chloro-N-cyclohexyl-3-methylsulfonylbenzamide
CID 17456227
N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxamide
CID 75486566
N-cyclobutyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 164946177

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclobutyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of 4-chloro-N-cyclobutyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 139030359) is 4-chloro-N-cyclobutyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for 4-chloro-N-cyclobutyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for 4-chloro-N-cyclobutyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC1(C)OB(c2cc(C(=O)NC3CCC3)ccc2Cl)OC1(C)C.
What is the InChIKey of 4-chloro-N-cyclobutyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is GJJOPGKYQFVBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BClNO3/c1-16(2)17(3,4)23-18(22-16)13-10-11(8-9-14(13)19)15(21)20-12-6-5-7-12/h8-10,12H,5-7H2,1-4H3,(H,20,21).
What are the key properties of 4-chloro-N-cyclobutyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
4-chloro-N-cyclobutyl-3-(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 4-chloro-N-cyclobutyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 139030359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).