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

C17H24BNO3 — CID 176730928

IUPACN-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(NC(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1
InChIInChI=1S/C17H24BNO3/c1-15(2)16(3,4)22-18(21-15)13-8-6-7-12(11-13)14(20)19-17(5)9-10-17/h6-8,11H,9-10H2,1-5H3,(H,19,20)
InChIKeyUXVOWZXYEZQCKR-UHFFFAOYSA-N
MW301.19 g/mol
LogP2.27
Rot. Bonds3

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

N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 176730928) has the molecular formula C17H24BNO3 and a molecular weight of 301.19 g/mol. Its IUPAC name is N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID176730928
Molecular FormulaC17H24BNO3
Molecular Weight301.19 g/mol
Exact Mass301.18
IUPAC NameN-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(NC(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1
InChIInChI=1S/C17H24BNO3/c1-15(2)16(3,4)22-18(21-15)13-8-6-7-12(11-13)14(20)19-17(5)9-10-17/h6-8,11H,9-10H2,1-5H3,(H,19,20)
InChIKeyUXVOWZXYEZQCKR-UHFFFAOYSA-N
XLogP2.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 52.27
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-prop-2-enyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 91809671
N-(6-hydroxyhexyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 46738029
3-chloro-N-(1-methylcyclopropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176731238
N-[3-(dimethylamino)propyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 2769538
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
N-piperidin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;hydrochloride
CID 176730943
3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 139592753
N-(3-morpholin-4-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 67061305
8-azabicyclo[3.2.1]octan-3-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 171939449
2-(3-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123255312
N-cyclohexyl-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 90017747

Frequently Asked Questions

What is the IUPAC name of N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 176730928) is N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC1(NC(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1.
What is the InChIKey of N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is UXVOWZXYEZQCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BNO3/c1-15(2)16(3,4)22-18(21-15)13-8-6-7-12(11-13)14(20)19-17(5)9-10-17/h6-8,11H,9-10H2,1-5H3,(H,19,20).
What are the key properties of N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 301.19 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 176730928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).