N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-methoxybenzamide

C17H18BNO4 — CID 67358997

IUPACN-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1ccc2c(c1)B(O)OC2(C)C
InChIInChI=1S/C17H18BNO4/c1-17(2)13-9-8-11(10-14(13)18(21)23-17)19-16(20)12-6-4-5-7-15(12)22-3/h4-10,21H,1-3H3,(H,19,20)
InChIKeyJUSPVDCOEDFWGY-UHFFFAOYSA-N
MW311.15 g/mol
LogP1.90
Rot. Bonds3

About N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-methoxybenzamide

N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-methoxybenzamide (PubChem CID 67358997) has the molecular formula C17H18BNO4 and a molecular weight of 311.15 g/mol. Its IUPAC name is N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-methoxybenzamide.

Molecular Properties

Compound NameN-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-methoxybenzamide
PubChem CID67358997
Molecular FormulaC17H18BNO4
Molecular Weight311.15 g/mol
Exact Mass311.13
IUPAC NameN-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1ccc2c(c1)B(O)OC2(C)C
InChIInChI=1S/C17H18BNO4/c1-17(2)13-9-8-11(10-14(13)18(21)23-17)19-16(20)12-6-4-5-7-15(12)22-3/h4-10,21H,1-3H3,(H,19,20)
InChIKeyJUSPVDCOEDFWGY-UHFFFAOYSA-N
XLogP1.90
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-(trifluoromethoxy)benzamide
CID 67359079
2-methoxy-N-(3,4,5-trimethoxyphenyl)benzamide
CID 7741659
2-methoxy-N-[4-[4-[(2-methoxybenzoyl)amino]phenyl]phenyl]benzamide
CID 3299583
5-[(2-methoxybenzoyl)amino]-1-benzofuran-2-carboxylic acid
CID 146091403
N-[4-(hydrazinecarbonyl)phenyl]-2-methoxybenzamide
CID 139030098
N-(4-amino-3-methoxyphenyl)-2-ethoxybenzamide
CID 61239481
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethoxybenzamide
CID 68567912
N-(3-amino-4-ethoxyphenyl)-2-methoxybenzamide
CID 70635969
N-[4-(3-acetamidoanilino)phenyl]-2-methoxybenzamide
CID 112988294
ethyl 2-chloro-5-[(2-methoxybenzoyl)amino]benzoate
CID 507323
N-[3-(hydroxymethyl)phenyl]-2-methoxybenzamide
CID 51891435
4-[(2-methoxybenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139945406

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-methoxybenzamide?
The IUPAC name of N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-methoxybenzamide (CID 67358997) is N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-methoxybenzamide.
What is the SMILES notation for N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-methoxybenzamide?
The canonical SMILES for N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-methoxybenzamide is COc1ccccc1C(=O)Nc1ccc2c(c1)B(O)OC2(C)C.
What is the InChIKey of N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-methoxybenzamide?
The InChIKey is JUSPVDCOEDFWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BNO4/c1-17(2)13-9-8-11(10-14(13)18(21)23-17)19-16(20)12-6-4-5-7-15(12)22-3/h4-10,21H,1-3H3,(H,19,20).
What are the key properties of N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-methoxybenzamide?
N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-methoxybenzamide has a molecular weight of 311.15 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-methoxybenzamide is sourced from PubChem (CID 67358997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).