[2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid

C18H27BN2O4 — CID 153158776

IUPAC[2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid
SMILESCc1ccc(CC(NC(=O)CCN2CCCCC2=O)B(O)O)c(C)c1
InChIInChI=1S/C18H27BN2O4/c1-13-6-7-15(14(2)11-13)12-16(19(24)25)20-17(22)8-10-21-9-4-3-5-18(21)23/h6-7,11,16,24-25H,3-5,8-10,12H2,1-2H3,(H,20,22)
InChIKeyWBXXDPGDRXIQDC-UHFFFAOYSA-N
MW346.24 g/mol
LogP0.75
Rot. Bonds7

About [2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid

[2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid (PubChem CID 153158776) has the molecular formula C18H27BN2O4 and a molecular weight of 346.24 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid
PubChem CID153158776
Molecular FormulaC18H27BN2O4
Molecular Weight346.24 g/mol
Exact Mass346.21
IUPAC Name[2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid
SMILESCc1ccc(CC(NC(=O)CCN2CCCCC2=O)B(O)O)c(C)c1
InChIInChI=1S/C18H27BN2O4/c1-13-6-7-15(14(2)11-13)12-16(19(24)25)20-17(22)8-10-21-9-4-3-5-18(21)23/h6-7,11,16,24-25H,3-5,8-10,12H2,1-2H3,(H,20,22)
InChIKeyWBXXDPGDRXIQDC-UHFFFAOYSA-N
XLogP0.75
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid 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

[(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid
CID 140880178
[(1R)-2-naphthalen-1-yl-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid
CID 140880189
[(1R)-2-(1-benzofuran-3-yl)-1-[3-(3-oxomorpholin-4-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxo-1,3-oxazinan-3-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid
CID 159411341
[2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid
CID 145054027
N-[(2R)-1-(2,4-dimethylphenyl)propan-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 95617271
[1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid
CID 147107094
[(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethoxy]boronic acid
CID 142772126
[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-1-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid
CID 159355701
N-(2-methyl-1-phenylpropyl)-3-(2-oxoazepan-1-yl)propanamide
CID 131945632
N-[(1R)-2-methyl-1-(2-methylphenyl)propyl]-3-(2-oxopyrrolidin-1-yl)propanamide
CID 95352258
[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 140880192
N-[(R)-(2-methylphenyl)-pyridin-4-ylmethyl]-3-(2-oxoazepan-1-yl)propanamide
CID 125165780

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid?
The IUPAC name of [2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid (CID 153158776) is [2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid.
What is the SMILES notation for [2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid?
The canonical SMILES for [2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid is Cc1ccc(CC(NC(=O)CCN2CCCCC2=O)B(O)O)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid?
The InChIKey is WBXXDPGDRXIQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BN2O4/c1-13-6-7-15(14(2)11-13)12-16(19(24)25)20-17(22)8-10-21-9-4-3-5-18(21)23/h6-7,11,16,24-25H,3-5,8-10,12H2,1-2H3,(H,20,22).
What are the key properties of [2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid?
[2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid has a molecular weight of 346.24 g/mol, XLogP of 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid is sourced from PubChem (CID 153158776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).