N-(4-tert-butylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide

C20H24BNO3 — CID 155531287

IUPACN-(4-tert-butylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESCC(C)(C)c1ccc(NC(=O)CCc2cccc3c2B(O)OC3)cc1
InChIInChI=1S/C20H24BNO3/c1-20(2,3)16-8-10-17(11-9-16)22-18(23)12-7-14-5-4-6-15-13-25-21(24)19(14)15/h4-6,8-11,24H,7,12-13H2,1-3H3,(H,22,23)
InChIKeyBRAJZERDUODMHM-UHFFFAOYSA-N
MW337.23 g/mol
LogP2.77
Rot. Bonds4

About N-(4-tert-butylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide

N-(4-tert-butylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (PubChem CID 155531287) has the molecular formula C20H24BNO3 and a molecular weight of 337.23 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
PubChem CID155531287
Molecular FormulaC20H24BNO3
Molecular Weight337.23 g/mol
Exact Mass337.18
IUPAC NameN-(4-tert-butylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESCC(C)(C)c1ccc(NC(=O)CCc2cccc3c2B(O)OC3)cc1
InChIInChI=1S/C20H24BNO3/c1-20(2,3)16-8-10-17(11-9-16)22-18(23)12-7-14-5-4-6-15-13-25-21(24)19(14)15/h4-6,8-11,24H,7,12-13H2,1-3H3,(H,22,23)
InChIKeyBRAJZERDUODMHM-UHFFFAOYSA-N
XLogP2.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-(4-tert-butylphenyl)-N-(4-chlorophenyl)propanamide
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3-(4-tert-butylphenyl)-N-[4-(3-cyanophenyl)phenyl]propanamide
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N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]butanediamide
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N'-(4-tert-butylphenyl)-N-phenylpropanediamide
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N-(4-tert-butylphenyl)-3-phenoxypropanamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The IUPAC name of N-(4-tert-butylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (CID 155531287) is N-(4-tert-butylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The canonical SMILES for N-(4-tert-butylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is CC(C)(C)c1ccc(NC(=O)CCc2cccc3c2B(O)OC3)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The InChIKey is BRAJZERDUODMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BNO3/c1-20(2,3)16-8-10-17(11-9-16)22-18(23)12-7-14-5-4-6-15-13-25-21(24)19(14)15/h4-6,8-11,24H,7,12-13H2,1-3H3,(H,22,23).
What are the key properties of N-(4-tert-butylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
N-(4-tert-butylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide has a molecular weight of 337.23 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is sourced from PubChem (CID 155531287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).