4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride

C21H21BClN3O3 — CID 155565537

IUPAC4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C2Cc3ccccc3B(O)O2)cc1OCc1cccnc1
InChIInChI=1S/C21H20BN3O3.ClH/c23-21(24)17-8-7-16(11-20(17)27-13-14-4-3-9-25-12-14)19-10-15-5-1-2-6-18(15)22(26)28-19;/h1-9,11-12,19,26H,10,13H2,(H3,23,24);1H
InChIKeyKRVQMQVYRRLIIY-UHFFFAOYSA-N
MW409.68 g/mol
LogP2.37
Rot. Bonds5

About 4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride

4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride (PubChem CID 155565537) has the molecular formula C21H21BClN3O3 and a molecular weight of 409.68 g/mol. Its IUPAC name is 4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
PubChem CID155565537
Molecular FormulaC21H21BClN3O3
Molecular Weight409.68 g/mol
Exact Mass409.14
IUPAC Name4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C2Cc3ccccc3B(O)O2)cc1OCc1cccnc1
InChIInChI=1S/C21H20BN3O3.ClH/c23-21(24)17-8-7-16(11-20(17)27-13-14-4-3-9-25-12-14)19-10-15-5-1-2-6-18(15)22(26)28-19;/h1-9,11-12,19,26H,10,13H2,(H3,23,24);1H
InChIKeyKRVQMQVYRRLIIY-UHFFFAOYSA-N
XLogP2.37
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.68
LogP ≤ 52.37
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'}

Analyze 4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride (CID 155565537) is 4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C2Cc3ccccc3B(O)O2)cc1OCc1cccnc1.
What is the InChIKey of 4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride?
The InChIKey is KRVQMQVYRRLIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BN3O3.ClH/c23-21(24)17-8-7-16(11-20(17)27-13-14-4-3-9-25-12-14)19-10-15-5-1-2-6-18(15)22(26)28-19;/h1-9,11-12,19,26H,10,13H2,(H3,23,24);1H.
What are the key properties of 4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride?
4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride has a molecular weight of 409.68 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 155565537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).