N'-(3,5-dimethylbenzoyl)-1-hydroxy-6-methyl-N'-propan-2-yl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide

C22H27BN2O5 — CID 86282066

IUPACN'-(3,5-dimethylbenzoyl)-1-hydroxy-6-methyl-N'-propan-2-yl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide
SMILESCc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)OCCOB3O)C(C)C)c1
InChIInChI=1S/C22H27BN2O5/c1-13(2)25(22(27)17-11-14(3)10-15(4)12-17)24-21(26)18-6-7-19-20(16(18)5)29-8-9-30-23(19)28/h6-7,10-13,28H,8-9H2,1-5H3,(H,24,26)
InChIKeyVBXXKTDJTUGOKX-UHFFFAOYSA-N
MW410.28 g/mol
LogP1.90
Rot. Bonds3

About N'-(3,5-dimethylbenzoyl)-1-hydroxy-6-methyl-N'-propan-2-yl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide

N'-(3,5-dimethylbenzoyl)-1-hydroxy-6-methyl-N'-propan-2-yl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide (PubChem CID 86282066) has the molecular formula C22H27BN2O5 and a molecular weight of 410.28 g/mol. Its IUPAC name is N'-(3,5-dimethylbenzoyl)-1-hydroxy-6-methyl-N'-propan-2-yl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide.

Molecular Properties

Compound NameN'-(3,5-dimethylbenzoyl)-1-hydroxy-6-methyl-N'-propan-2-yl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide
PubChem CID86282066
Molecular FormulaC22H27BN2O5
Molecular Weight410.28 g/mol
Exact Mass410.20
IUPAC NameN'-(3,5-dimethylbenzoyl)-1-hydroxy-6-methyl-N'-propan-2-yl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide
SMILESCc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)OCCOB3O)C(C)C)c1
InChIInChI=1S/C22H27BN2O5/c1-13(2)25(22(27)17-11-14(3)10-15(4)12-17)24-21(26)18-6-7-19-20(16(18)5)29-8-9-30-23(19)28/h6-7,10-13,28H,8-9H2,1-5H3,(H,24,26)
InChIKeyVBXXKTDJTUGOKX-UHFFFAOYSA-N
XLogP1.90
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethylbenzoyl)-1-hydroxy-6-methyl-N'-propan-2-yl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide?
The IUPAC name of N'-(3,5-dimethylbenzoyl)-1-hydroxy-6-methyl-N'-propan-2-yl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide (CID 86282066) is N'-(3,5-dimethylbenzoyl)-1-hydroxy-6-methyl-N'-propan-2-yl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide.
What is the SMILES notation for N'-(3,5-dimethylbenzoyl)-1-hydroxy-6-methyl-N'-propan-2-yl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide?
The canonical SMILES for N'-(3,5-dimethylbenzoyl)-1-hydroxy-6-methyl-N'-propan-2-yl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide is Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)OCCOB3O)C(C)C)c1.
What is the InChIKey of N'-(3,5-dimethylbenzoyl)-1-hydroxy-6-methyl-N'-propan-2-yl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide?
The InChIKey is VBXXKTDJTUGOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BN2O5/c1-13(2)25(22(27)17-11-14(3)10-15(4)12-17)24-21(26)18-6-7-19-20(16(18)5)29-8-9-30-23(19)28/h6-7,10-13,28H,8-9H2,1-5H3,(H,24,26).
What are the key properties of N'-(3,5-dimethylbenzoyl)-1-hydroxy-6-methyl-N'-propan-2-yl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide?
N'-(3,5-dimethylbenzoyl)-1-hydroxy-6-methyl-N'-propan-2-yl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide has a molecular weight of 410.28 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethylbenzoyl)-1-hydroxy-6-methyl-N'-propan-2-yl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide is sourced from PubChem (CID 86282066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).