2-methoxy-N-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide

C22H28BNO5 — CID 140927921

IUPAC2-methoxy-N-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)c1ccccc1OC
InChIInChI=1S/C22H28BNO5/c1-21(2)22(3,4)29-23(28-21)16-12-11-15(19(13-16)27-6)14-24-20(25)17-9-7-8-10-18(17)26-5/h7-13H,14H2,1-6H3,(H,24,25)
InChIKeyJOTJYYZSBNLRHP-UHFFFAOYSA-N
MW397.28 g/mol
LogP2.93
Rot. Bonds6

About 2-methoxy-N-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide

2-methoxy-N-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide (PubChem CID 140927921) has the molecular formula C22H28BNO5 and a molecular weight of 397.28 g/mol. Its IUPAC name is 2-methoxy-N-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide
PubChem CID140927921
Molecular FormulaC22H28BNO5
Molecular Weight397.28 g/mol
Exact Mass397.21
IUPAC Name2-methoxy-N-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)c1ccccc1OC
InChIInChI=1S/C22H28BNO5/c1-21(2)22(3,4)29-23(28-21)16-12-11-15(19(13-16)27-6)14-24-20(25)17-9-7-8-10-18(17)26-5/h7-13H,14H2,1-6H3,(H,24,25)
InChIKeyJOTJYYZSBNLRHP-UHFFFAOYSA-N
XLogP2.93
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxy-N-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide with MolForge

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Related Compounds

methyl 3-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 131483713
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 71658284
2-methoxy-N-(2-methylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166624944
N-[(2,4-dimethoxyphenyl)methyl]-2-ethoxybenzamide
CID 46590246
N-benzyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140869020
N-[(2-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
CID 154815382
[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl] acetate
CID 3362065
2,4,5-trimethoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 912738
2-methoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 110731629
5-fluoro-2-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 31069159
2,3-dimethoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 912335
2-hydroxy-N-[(2,4,5-trimethoxyphenyl)methyl]benzamide
CID 18116275

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide?
The IUPAC name of 2-methoxy-N-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide (CID 140927921) is 2-methoxy-N-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide?
The canonical SMILES for 2-methoxy-N-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide is COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)c1ccccc1OC.
What is the InChIKey of 2-methoxy-N-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide?
The InChIKey is JOTJYYZSBNLRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BNO5/c1-21(2)22(3,4)29-23(28-21)16-12-11-15(19(13-16)27-6)14-24-20(25)17-9-7-8-10-18(17)26-5/h7-13H,14H2,1-6H3,(H,24,25).
What are the key properties of 2-methoxy-N-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide?
2-methoxy-N-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide has a molecular weight of 397.28 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 140927921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).