[1-[[2-[[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]methoxy]acetyl]amino]-2-phenylethyl]boronic acid

C23H26BN3O5 — CID 174105994

IUPAC[1-[[2-[[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]methoxy]acetyl]amino]-2-phenylethyl]boronic acid
SMILESCN(C)C(=O)C(C#N)=Cc1cccc(COCC(=O)NC(Cc2ccccc2)B(O)O)c1
InChIInChI=1S/C23H26BN3O5/c1-27(2)23(29)20(14-25)12-18-9-6-10-19(11-18)15-32-16-22(28)26-21(24(30)31)13-17-7-4-3-5-8-17/h3-12,21,30-31H,13,15-16H2,1-2H3,(H,26,28)
InChIKeyUOOKPGNBHRGTCU-UHFFFAOYSA-N
MW435.29 g/mol
LogP0.94
Rot. Bonds10

About [1-[[2-[[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]methoxy]acetyl]amino]-2-phenylethyl]boronic acid

[1-[[2-[[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]methoxy]acetyl]amino]-2-phenylethyl]boronic acid (PubChem CID 174105994) has the molecular formula C23H26BN3O5 and a molecular weight of 435.29 g/mol. Its IUPAC name is [1-[[2-[[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]methoxy]acetyl]amino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[1-[[2-[[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]methoxy]acetyl]amino]-2-phenylethyl]boronic acid
PubChem CID174105994
Molecular FormulaC23H26BN3O5
Molecular Weight435.29 g/mol
Exact Mass435.20
IUPAC Name[1-[[2-[[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]methoxy]acetyl]amino]-2-phenylethyl]boronic acid
SMILESCN(C)C(=O)C(C#N)=Cc1cccc(COCC(=O)NC(Cc2ccccc2)B(O)O)c1
InChIInChI=1S/C23H26BN3O5/c1-27(2)23(29)20(14-25)12-18-9-6-10-19(11-18)15-32-16-22(28)26-21(24(30)31)13-17-7-4-3-5-8-17/h3-12,21,30-31H,13,15-16H2,1-2H3,(H,26,28)
InChIKeyUOOKPGNBHRGTCU-UHFFFAOYSA-N
XLogP0.94
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.29
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-[3-[3-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174106029
2-cyano-N,N-dimethyl-3-phenylprop-2-enamide
CID 71357997
[1-[3-[3-[2-cyano-3-[(1-methoxy-2-methylpropan-2-yl)amino]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174106232
[2-(1-benzofuran-3-yl)-1-[1-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid
CID 175039225
[3-(2-cyanoprop-1-enyl)phenyl]methyl N-(1-dimethylboranyl-2-phenylethyl)carbamate
CID 174135412
[1-[3-[3-[2-cyano-3-[4-(oxetan-3-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174106148
[1-[3-[3-(2-cyano-2-pyrazin-2-ylethenyl)phenyl]propanoylamino]-2-phenylethyl]boronic acid
CID 175503896
[1-[1-[3-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 175045474
[1-[3-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174106214
[(1R)-1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)phenyl]propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 175503907
(E)-2-cyano-N,N-dimethyl-3-(4-phenylphenyl)prop-2-enamide
CID 132546388
[1-[1-[3-cyano-5-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid
CID 175045479

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]methoxy]acetyl]amino]-2-phenylethyl]boronic acid?
The IUPAC name of [1-[[2-[[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]methoxy]acetyl]amino]-2-phenylethyl]boronic acid (CID 174105994) is [1-[[2-[[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]methoxy]acetyl]amino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [1-[[2-[[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]methoxy]acetyl]amino]-2-phenylethyl]boronic acid?
The canonical SMILES for [1-[[2-[[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]methoxy]acetyl]amino]-2-phenylethyl]boronic acid is CN(C)C(=O)C(C#N)=Cc1cccc(COCC(=O)NC(Cc2ccccc2)B(O)O)c1.
What is the InChIKey of [1-[[2-[[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]methoxy]acetyl]amino]-2-phenylethyl]boronic acid?
The InChIKey is UOOKPGNBHRGTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BN3O5/c1-27(2)23(29)20(14-25)12-18-9-6-10-19(11-18)15-32-16-22(28)26-21(24(30)31)13-17-7-4-3-5-8-17/h3-12,21,30-31H,13,15-16H2,1-2H3,(H,26,28).
What are the key properties of [1-[[2-[[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]methoxy]acetyl]amino]-2-phenylethyl]boronic acid?
[1-[[2-[[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]methoxy]acetyl]amino]-2-phenylethyl]boronic acid has a molecular weight of 435.29 g/mol, XLogP of 0.94, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]methoxy]acetyl]amino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 174105994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).