4-(1H-azaborinin-2-yl)-N-(3,3-dimethylbutyl)benzamide

C17H23BN2O — CID 123575961

IUPAC4-(1H-azaborinin-2-yl)-N-(3,3-dimethylbutyl)benzamide
SMILESCC(C)(C)CCNC(=O)c1ccc(B2C=CC=CN2)cc1
InChIInChI=1S/C17H23BN2O/c1-17(2,3)10-13-19-16(21)14-6-8-15(9-7-14)18-11-4-5-12-20-18/h4-9,11-12,20H,10,13H2,1-3H3,(H,19,21)
InChIKeyIUENPXUILGRXGA-UHFFFAOYSA-N
MW282.20 g/mol
LogP2.26
Rot. Bonds4

About 4-(1H-azaborinin-2-yl)-N-(3,3-dimethylbutyl)benzamide

4-(1H-azaborinin-2-yl)-N-(3,3-dimethylbutyl)benzamide (PubChem CID 123575961) has the molecular formula C17H23BN2O and a molecular weight of 282.20 g/mol. Its IUPAC name is 4-(1H-azaborinin-2-yl)-N-(3,3-dimethylbutyl)benzamide.

Molecular Properties

Compound Name4-(1H-azaborinin-2-yl)-N-(3,3-dimethylbutyl)benzamide
PubChem CID123575961
Molecular FormulaC17H23BN2O
Molecular Weight282.20 g/mol
Exact Mass282.19
IUPAC Name4-(1H-azaborinin-2-yl)-N-(3,3-dimethylbutyl)benzamide
SMILESCC(C)(C)CCNC(=O)c1ccc(B2C=CC=CN2)cc1
InChIInChI=1S/C17H23BN2O/c1-17(2,3)10-13-19-16(21)14-6-8-15(9-7-14)18-11-4-5-12-20-18/h4-9,11-12,20H,10,13H2,1-3H3,(H,19,21)
InChIKeyIUENPXUILGRXGA-UHFFFAOYSA-N
XLogP2.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,3-dimethylbutylcarbamoyl)benzoic acid
CID 113227854
N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide
CID 25125996
N-(3,3-dimethylbutyl)pyridine-4-carboxamide
CID 68891384
N-(3,3-dimethylbutyl)-4-(4-propylphenyl)benzamide
CID 21361632
N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 134402528
N-(3,3-dimethylbutyl)-4-fluoro-3-methylbenzamide
CID 115611491
4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid
CID 114285440
4-(3,3-dimethylbutylamino)-N-prop-2-enylbenzamide
CID 55156001
N-(3,3-dimethylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 34713416
2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide
CID 103754460
N-(3,3-dimethylbutyl)-4-indol-1-ylbenzamide
CID 11023651
4-tert-butyl-N-[6-[(4-tert-butylbenzoyl)amino]hexyl]benzamide
CID 3415356

Frequently Asked Questions

What is the IUPAC name of 4-(1H-azaborinin-2-yl)-N-(3,3-dimethylbutyl)benzamide?
The IUPAC name of 4-(1H-azaborinin-2-yl)-N-(3,3-dimethylbutyl)benzamide (CID 123575961) is 4-(1H-azaborinin-2-yl)-N-(3,3-dimethylbutyl)benzamide.
What is the SMILES notation for 4-(1H-azaborinin-2-yl)-N-(3,3-dimethylbutyl)benzamide?
The canonical SMILES for 4-(1H-azaborinin-2-yl)-N-(3,3-dimethylbutyl)benzamide is CC(C)(C)CCNC(=O)c1ccc(B2C=CC=CN2)cc1.
What is the InChIKey of 4-(1H-azaborinin-2-yl)-N-(3,3-dimethylbutyl)benzamide?
The InChIKey is IUENPXUILGRXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O/c1-17(2,3)10-13-19-16(21)14-6-8-15(9-7-14)18-11-4-5-12-20-18/h4-9,11-12,20H,10,13H2,1-3H3,(H,19,21).
What are the key properties of 4-(1H-azaborinin-2-yl)-N-(3,3-dimethylbutyl)benzamide?
4-(1H-azaborinin-2-yl)-N-(3,3-dimethylbutyl)benzamide has a molecular weight of 282.20 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-azaborinin-2-yl)-N-(3,3-dimethylbutyl)benzamide is sourced from PubChem (CID 123575961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).