N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide

C16H16BNO3 — CID 67346877

IUPACN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C16H16BNO3/c19-16(9-6-12-4-2-1-3-5-12)18-14-8-7-13-11-21-17(20)15(13)10-14/h1-5,7-8,10,20H,6,9,11H2,(H,18,19)
InChIKeyOSWNAOMWOABQPJ-UHFFFAOYSA-N
MW281.12 g/mol
LogP1.48
Rot. Bonds4

About N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide

N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide (PubChem CID 67346877) has the molecular formula C16H16BNO3 and a molecular weight of 281.12 g/mol. Its IUPAC name is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide
PubChem CID67346877
Molecular FormulaC16H16BNO3
Molecular Weight281.12 g/mol
Exact Mass281.12
IUPAC NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C16H16BNO3/c19-16(9-6-12-4-2-1-3-5-12)18-14-8-7-13-11-21-17(20)15(13)10-14/h1-5,7-8,10,20H,6,9,11H2,(H,18,19)
InChIKeyOSWNAOMWOABQPJ-UHFFFAOYSA-N
XLogP1.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.12
LogP ≤ 51.48
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

N-(2,3-dihydro-1H-inden-5-yl)-3-phenylpropanamide
CID 4239191
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
CID 17233797
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethoxybenzamide
CID 68567912
N-(3-fluoro-4-methylphenyl)-3-phenylpropanamide
CID 668304
3-phenyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 17233492
N-(4-hydroxyphenyl)-3-phenylpropanamide
CID 836055
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(1H-pyrrol-3-yl)urea
CID 70792021
N-(3-chloro-4-hydroxyphenyl)-3-phenylpropanamide
CID 63936302
N-[3-[3-(3-aminophenyl)propanoylamino]phenyl]-3-phenylpropanamide
CID 54795568
N-[3-chloro-4-(3-phenylpropanoylamino)phenyl]-3-phenylpropanamide
CID 1234574
4-(3-phenylpropanoylamino)benzoic acid
CID 10492186

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide?
The IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide (CID 67346877) is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide.
What is the SMILES notation for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide?
The canonical SMILES for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1ccc2c(c1)B(O)OC2.
What is the InChIKey of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide?
The InChIKey is OSWNAOMWOABQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BNO3/c19-16(9-6-12-4-2-1-3-5-12)18-14-8-7-13-11-21-17(20)15(13)10-14/h1-5,7-8,10,20H,6,9,11H2,(H,18,19).
What are the key properties of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide?
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide has a molecular weight of 281.12 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide is sourced from PubChem (CID 67346877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).