[1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid

C20H27BN2O3 — CID 147107094

IUPAC[1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid
SMILESCc1ccc(CC(NC(=O)Cc2ccc(N(C)C)cc2)B(O)O)c(C)c1
InChIInChI=1S/C20H27BN2O3/c1-14-5-8-17(15(2)11-14)13-19(21(25)26)22-20(24)12-16-6-9-18(10-7-16)23(3)4/h5-11,19,25-26H,12-13H2,1-4H3,(H,22,24)
InChIKeyBLTZKSHAGJKOIH-UHFFFAOYSA-N
MW354.26 g/mol
LogP1.65
Rot. Bonds7

About [1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid

[1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid (PubChem CID 147107094) has the molecular formula C20H27BN2O3 and a molecular weight of 354.26 g/mol. Its IUPAC name is [1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid
PubChem CID147107094
Molecular FormulaC20H27BN2O3
Molecular Weight354.26 g/mol
Exact Mass354.21
IUPAC Name[1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid
SMILESCc1ccc(CC(NC(=O)Cc2ccc(N(C)C)cc2)B(O)O)c(C)c1
InChIInChI=1S/C20H27BN2O3/c1-14-5-8-17(15(2)11-14)13-19(21(25)26)22-20(24)12-16-6-9-18(10-7-16)23(3)4/h5-11,19,25-26H,12-13H2,1-4H3,(H,22,24)
InChIKeyBLTZKSHAGJKOIH-UHFFFAOYSA-N
XLogP1.65
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4-dimethylphenyl)-1-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]boronic acid
CID 145054053
[2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid
CID 153158776
[(1R)-2-(2,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid
CID 140880267
[(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid
CID 140880178
2-amino-3-(2,4-dimethylphenyl)-N',N'-dimethylpropanehydrazide
CID 116849913
4-[(2,4-dimethylphenyl)methyl]-N,N,3-trimethylaniline
CID 58536659
[(1R)-2-(4-ethynyl-2-methylphenyl)-1-[[2-(N-propanoylanilino)acetyl]amino]ethyl]boronic acid
CID 145054031
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 1225838
N-[(2S)-butan-2-yl]-2-(2,4-dimethylphenyl)acetamide
CID 95875267
2-(2,4-dimethylphenyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 100749058
2-[4-(dimethylamino)phenyl]-3-(2,5-dimethylphenyl)propanoic acid
CID 82141310
N-[[4-(dimethylamino)phenyl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 26819803

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid?
The IUPAC name of [1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid (CID 147107094) is [1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid.
What is the SMILES notation for [1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid?
The canonical SMILES for [1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid is Cc1ccc(CC(NC(=O)Cc2ccc(N(C)C)cc2)B(O)O)c(C)c1.
What is the InChIKey of [1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid?
The InChIKey is BLTZKSHAGJKOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BN2O3/c1-14-5-8-17(15(2)11-14)13-19(21(25)26)22-20(24)12-16-6-9-18(10-7-16)23(3)4/h5-11,19,25-26H,12-13H2,1-4H3,(H,22,24).
What are the key properties of [1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid?
[1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid has a molecular weight of 354.26 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid is sourced from PubChem (CID 147107094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).