N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2H-2,3,1-benzodiazaborinine-7-carbohydrazide

C21H25BN4O4 — CID 131746789

IUPACN-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2H-2,3,1-benzodiazaborinine-7-carbohydrazide
SMILESCOc1cccc(C(=O)NN(C(=O)c2ccc3c(c2)B(O)NN=C3)C(C)(C)C)c1C
InChIInChI=1S/C21H25BN4O4/c1-13-16(7-6-8-18(13)30-5)19(27)24-26(21(2,3)4)20(28)14-9-10-15-12-23-25-22(29)17(15)11-14/h6-12,25,29H,1-5H3,(H,24,27)
InChIKeyUKOADNHPLJYVEH-UHFFFAOYSA-N
MW408.27 g/mol
LogP1.21
Rot. Bonds3

About N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2H-2,3,1-benzodiazaborinine-7-carbohydrazide

N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2H-2,3,1-benzodiazaborinine-7-carbohydrazide (PubChem CID 131746789) has the molecular formula C21H25BN4O4 and a molecular weight of 408.27 g/mol. Its IUPAC name is N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2H-2,3,1-benzodiazaborinine-7-carbohydrazide.

Molecular Properties

Compound NameN-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2H-2,3,1-benzodiazaborinine-7-carbohydrazide
PubChem CID131746789
Molecular FormulaC21H25BN4O4
Molecular Weight408.27 g/mol
Exact Mass408.20
IUPAC NameN-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2H-2,3,1-benzodiazaborinine-7-carbohydrazide
SMILESCOc1cccc(C(=O)NN(C(=O)c2ccc3c(c2)B(O)NN=C3)C(C)(C)C)c1C
InChIInChI=1S/C21H25BN4O4/c1-13-16(7-6-8-18(13)30-5)19(27)24-26(21(2,3)4)20(28)14-9-10-15-12-23-25-22(29)17(15)11-14/h6-12,25,29H,1-5H3,(H,24,27)
InChIKeyUKOADNHPLJYVEH-UHFFFAOYSA-N
XLogP1.21
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2-sulfanyl-2,3,1-benzodiazaborinine-7-carbohydrazide
CID 145046567
N'-tert-butyl-N'-(3,4-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
CID 22400604
N-tert-butyl-2,4,6-trideuterio-N'-(3-methoxy-2-methylbenzoyl)-3,5-bis(trideuteriomethyl)benzohydrazide
CID 131709106
sodium;N'-tert-butyl-N'-[4-(dibromomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;methanolate
CID 158164217
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2H-2,3,1-benzodiazaborinine-6-carbohydrazide
CID 140707502
N'-tert-butyl-N'-[3-(dibromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide
CID 140887110
N'-tert-butyl-3-methoxy-2-methyl-N'-[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide
CID 140707543
[4-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-2-[(E)-2-methylbut-1-enyl]phenyl]-methoxyborinic acid
CID 145046550
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dimethoxybenzohydrazide
CID 101134353
N'-tert-butyl-2-iodo-N'-(3-iodo-5-methylbenzoyl)-3-methoxybenzohydrazide
CID 118012187
N'-benzoyl-N'-tert-butyl-2-methoxybenzohydrazide
CID 23164410
N'-tert-butyl-N'-[4-(dimethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;N'-tert-butyl-N'-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide;(4-methylphenyl)sulfonyl-phosphanylphosphane
CID 158627886

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2H-2,3,1-benzodiazaborinine-7-carbohydrazide?
The IUPAC name of N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2H-2,3,1-benzodiazaborinine-7-carbohydrazide (CID 131746789) is N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2H-2,3,1-benzodiazaborinine-7-carbohydrazide.
What is the SMILES notation for N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2H-2,3,1-benzodiazaborinine-7-carbohydrazide?
The canonical SMILES for N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2H-2,3,1-benzodiazaborinine-7-carbohydrazide is COc1cccc(C(=O)NN(C(=O)c2ccc3c(c2)B(O)NN=C3)C(C)(C)C)c1C.
What is the InChIKey of N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2H-2,3,1-benzodiazaborinine-7-carbohydrazide?
The InChIKey is UKOADNHPLJYVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN4O4/c1-13-16(7-6-8-18(13)30-5)19(27)24-26(21(2,3)4)20(28)14-9-10-15-12-23-25-22(29)17(15)11-14/h6-12,25,29H,1-5H3,(H,24,27).
What are the key properties of N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2H-2,3,1-benzodiazaborinine-7-carbohydrazide?
N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2H-2,3,1-benzodiazaborinine-7-carbohydrazide has a molecular weight of 408.27 g/mol, XLogP of 1.21, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2H-2,3,1-benzodiazaborinine-7-carbohydrazide is sourced from PubChem (CID 131746789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).