4-[(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride

C22H23BClN3O3 — CID 155548371

IUPAC4-[(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CC2OB(O)c3ccc(C)cc32)cc1OCc1cccnc1
InChIInChI=1S/C22H22BN3O3.ClH/c1-14-4-7-19-18(9-14)21(29-23(19)27)11-15-5-6-17(22(24)25)20(10-15)28-13-16-3-2-8-26-12-16;/h2-10,12,21,27H,11,13H2,1H3,(H3,24,25);1H
InChIKeyBSZJZZYFEGDCDY-UHFFFAOYSA-N
MW423.71 g/mol
LogP2.68
Rot. Bonds6

About 4-[(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride

4-[(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride (PubChem CID 155548371) has the molecular formula C22H23BClN3O3 and a molecular weight of 423.71 g/mol. Its IUPAC name is 4-[(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
PubChem CID155548371
Molecular FormulaC22H23BClN3O3
Molecular Weight423.71 g/mol
Exact Mass423.15
IUPAC Name4-[(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CC2OB(O)c3ccc(C)cc32)cc1OCc1cccnc1
InChIInChI=1S/C22H22BN3O3.ClH/c1-14-4-7-19-18(9-14)21(29-23(19)27)11-15-5-6-17(22(24)25)20(10-15)28-13-16-3-2-8-26-12-16;/h2-10,12,21,27H,11,13H2,1H3,(H3,24,25);1H
InChIKeyBSZJZZYFEGDCDY-UHFFFAOYSA-N
XLogP2.68
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.71
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride (CID 155548371) is 4-[(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CC2OB(O)c3ccc(C)cc32)cc1OCc1cccnc1.
What is the InChIKey of 4-[(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride?
The InChIKey is BSZJZZYFEGDCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BN3O3.ClH/c1-14-4-7-19-18(9-14)21(29-23(19)27)11-15-5-6-17(22(24)25)20(10-15)28-13-16-3-2-8-26-12-16;/h2-10,12,21,27H,11,13H2,1H3,(H3,24,25);1H.
What are the key properties of 4-[(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride?
4-[(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride has a molecular weight of 423.71 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 155548371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).