N-[3-(4-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide

C23H19BN2O3 — CID 155524876

IUPACN-[3-(4-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESN#Cc1ccc(-c2cccc(NC(=O)CCc3cccc4c3B(O)OC4)c2)cc1
InChIInChI=1S/C23H19BN2O3/c25-14-16-7-9-17(10-8-16)19-4-2-6-21(13-19)26-22(27)12-11-18-3-1-5-20-15-29-24(28)23(18)20/h1-10,13,28H,11-12,15H2,(H,26,27)
InChIKeyNFYPYIIFMGNLPU-UHFFFAOYSA-N
MW382.23 g/mol
LogP3.01
Rot. Bonds5

About N-[3-(4-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide

N-[3-(4-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (PubChem CID 155524876) has the molecular formula C23H19BN2O3 and a molecular weight of 382.23 g/mol. Its IUPAC name is N-[3-(4-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.

Molecular Properties

Compound NameN-[3-(4-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
PubChem CID155524876
Molecular FormulaC23H19BN2O3
Molecular Weight382.23 g/mol
Exact Mass382.15
IUPAC NameN-[3-(4-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESN#Cc1ccc(-c2cccc(NC(=O)CCc3cccc4c3B(O)OC4)c2)cc1
InChIInChI=1S/C23H19BN2O3/c25-14-16-7-9-17(10-8-16)19-4-2-6-21(13-19)26-22(27)12-11-18-3-1-5-20-15-29-24(28)23(18)20/h1-10,13,28H,11-12,15H2,(H,26,27)
InChIKeyNFYPYIIFMGNLPU-UHFFFAOYSA-N
XLogP3.01
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(4-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(2'-(Phenylcarbamoyl)ethyl)-1,3-dihydro-1-hydroxy-2,1-benzoxaborole
CID 68260256
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(4-methylphenyl)propanamide
CID 123363412
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-naphthalen-1-ylpropanamide
CID 148152959
Anticancer agent 245
CID 155518592
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-phenylphenyl)propanamide
CID 155540627
N-(3-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155514796
N-(2-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155515510
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethyl)phenyl]phenyl]propanamide
CID 155519941
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(4-methylsulfanylphenyl)phenyl]propanamide
CID 155522501
N-[3-(3-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155523097
N-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155526971
N-[3-(3-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155534622

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The IUPAC name of N-[3-(4-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (CID 155524876) is N-[3-(4-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.
What is the SMILES notation for N-[3-(4-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The canonical SMILES for N-[3-(4-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is N#Cc1ccc(-c2cccc(NC(=O)CCc3cccc4c3B(O)OC4)c2)cc1.
What is the InChIKey of N-[3-(4-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The InChIKey is NFYPYIIFMGNLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BN2O3/c25-14-16-7-9-17(10-8-16)19-4-2-6-21(13-19)26-22(27)12-11-18-3-1-5-20-15-29-24(28)23(18)20/h1-10,13,28H,11-12,15H2,(H,26,27).
What are the key properties of N-[3-(4-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
N-[3-(4-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide has a molecular weight of 382.23 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is sourced from PubChem (CID 155524876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).