[3-[2-[[3-(cyclopropanecarbonylamino)phenyl]methylamino]-2-oxoethoxy]-2-formylphenyl]boronic acid

C20H21BN2O6 — CID 166428787

IUPAC[3-[2-[[3-(cyclopropanecarbonylamino)phenyl]methylamino]-2-oxoethoxy]-2-formylphenyl]boronic acid
SMILESO=Cc1c(OCC(=O)NCc2cccc(NC(=O)C3CC3)c2)cccc1B(O)O
InChIInChI=1S/C20H21BN2O6/c24-11-16-17(21(27)28)5-2-6-18(16)29-12-19(25)22-10-13-3-1-4-15(9-13)23-20(26)14-7-8-14/h1-6,9,11,14,27-28H,7-8,10,12H2,(H,22,25)(H,23,26)
InChIKeyZRJFVHVHVCYQNB-UHFFFAOYSA-N
MW396.21 g/mol
LogP0.22
Rot. Bonds9

About [3-[2-[[3-(cyclopropanecarbonylamino)phenyl]methylamino]-2-oxoethoxy]-2-formylphenyl]boronic acid

[3-[2-[[3-(cyclopropanecarbonylamino)phenyl]methylamino]-2-oxoethoxy]-2-formylphenyl]boronic acid (PubChem CID 166428787) has the molecular formula C20H21BN2O6 and a molecular weight of 396.21 g/mol. Its IUPAC name is [3-[2-[[3-(cyclopropanecarbonylamino)phenyl]methylamino]-2-oxoethoxy]-2-formylphenyl]boronic acid.

Molecular Properties

Compound Name[3-[2-[[3-(cyclopropanecarbonylamino)phenyl]methylamino]-2-oxoethoxy]-2-formylphenyl]boronic acid
PubChem CID166428787
Molecular FormulaC20H21BN2O6
Molecular Weight396.21 g/mol
Exact Mass396.15
IUPAC Name[3-[2-[[3-(cyclopropanecarbonylamino)phenyl]methylamino]-2-oxoethoxy]-2-formylphenyl]boronic acid
SMILESO=Cc1c(OCC(=O)NCc2cccc(NC(=O)C3CC3)c2)cccc1B(O)O
InChIInChI=1S/C20H21BN2O6/c24-11-16-17(21(27)28)5-2-6-18(16)29-12-19(25)22-10-13-3-1-4-15(9-13)23-20(26)14-7-8-14/h1-6,9,11,14,27-28H,7-8,10,12H2,(H,22,25)(H,23,26)
InChIKeyZRJFVHVHVCYQNB-UHFFFAOYSA-N
XLogP0.22
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclopropanecarboxamide
CID 60703389
N-[3-[[[2-(4-butylphenyl)acetyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 24566999
N-[(3-acetamidophenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 39575947
methyl 4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]benzoate
CID 46411540
N-[3-[[3-(4-ethylphenyl)propanoylamino]methyl]phenyl]cyclopropanecarboxamide
CID 46420384
N-[3-[[[2-(4-nitrophenoxy)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 52703092
N-[3-[(2-methylpropanoylamino)methyl]phenyl]cyclopropanecarboxamide
CID 17398040
N-[3-[[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 51672103
N-[3-[(2-methoxypropanoylamino)methyl]phenyl]cyclopropanecarboxamide
CID 47303341
N-benzyl-2-(3-chloro-2-formylphenoxy)acetamide
CID 60792895
N-[3-[[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 55893531
N-[3-[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 56555372

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[3-(cyclopropanecarbonylamino)phenyl]methylamino]-2-oxoethoxy]-2-formylphenyl]boronic acid?
The IUPAC name of [3-[2-[[3-(cyclopropanecarbonylamino)phenyl]methylamino]-2-oxoethoxy]-2-formylphenyl]boronic acid (CID 166428787) is [3-[2-[[3-(cyclopropanecarbonylamino)phenyl]methylamino]-2-oxoethoxy]-2-formylphenyl]boronic acid.
What is the SMILES notation for [3-[2-[[3-(cyclopropanecarbonylamino)phenyl]methylamino]-2-oxoethoxy]-2-formylphenyl]boronic acid?
The canonical SMILES for [3-[2-[[3-(cyclopropanecarbonylamino)phenyl]methylamino]-2-oxoethoxy]-2-formylphenyl]boronic acid is O=Cc1c(OCC(=O)NCc2cccc(NC(=O)C3CC3)c2)cccc1B(O)O.
What is the InChIKey of [3-[2-[[3-(cyclopropanecarbonylamino)phenyl]methylamino]-2-oxoethoxy]-2-formylphenyl]boronic acid?
The InChIKey is ZRJFVHVHVCYQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BN2O6/c24-11-16-17(21(27)28)5-2-6-18(16)29-12-19(25)22-10-13-3-1-4-15(9-13)23-20(26)14-7-8-14/h1-6,9,11,14,27-28H,7-8,10,12H2,(H,22,25)(H,23,26).
What are the key properties of [3-[2-[[3-(cyclopropanecarbonylamino)phenyl]methylamino]-2-oxoethoxy]-2-formylphenyl]boronic acid?
[3-[2-[[3-(cyclopropanecarbonylamino)phenyl]methylamino]-2-oxoethoxy]-2-formylphenyl]boronic acid has a molecular weight of 396.21 g/mol, XLogP of 0.22, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[3-(cyclopropanecarbonylamino)phenyl]methylamino]-2-oxoethoxy]-2-formylphenyl]boronic acid is sourced from PubChem (CID 166428787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).