[3-[[(3-ethoxycarbonyl-2-pyridinyl)amino]methyl]-5-propan-2-yloxyphenyl]boronic acid

C18H23BN2O5 — CID 67086357

IUPAC[3-[[(3-ethoxycarbonyl-2-pyridinyl)amino]methyl]-5-propan-2-yloxyphenyl]boronic acid
SMILESCCOC(=O)c1cccnc1NCc1cc(OC(C)C)cc(B(O)O)c1
InChIInChI=1S/C18H23BN2O5/c1-4-25-18(22)16-6-5-7-20-17(16)21-11-13-8-14(19(23)24)10-15(9-13)26-12(2)3/h5-10,12,23-24H,4,11H2,1-3H3,(H,20,21)
InChIKeyHLRMLOKEEGOLBX-UHFFFAOYSA-N
MW358.20 g/mol
LogP1.34
Rot. Bonds8

About [3-[[(3-ethoxycarbonyl-2-pyridinyl)amino]methyl]-5-propan-2-yloxyphenyl]boronic acid

[3-[[(3-ethoxycarbonyl-2-pyridinyl)amino]methyl]-5-propan-2-yloxyphenyl]boronic acid (PubChem CID 67086357) has the molecular formula C18H23BN2O5 and a molecular weight of 358.20 g/mol. Its IUPAC name is [3-[[(3-ethoxycarbonyl-2-pyridinyl)amino]methyl]-5-propan-2-yloxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-[[(3-ethoxycarbonyl-2-pyridinyl)amino]methyl]-5-propan-2-yloxyphenyl]boronic acid
PubChem CID67086357
Molecular FormulaC18H23BN2O5
Molecular Weight358.20 g/mol
Exact Mass358.17
IUPAC Name[3-[[(3-ethoxycarbonyl-2-pyridinyl)amino]methyl]-5-propan-2-yloxyphenyl]boronic acid
SMILESCCOC(=O)c1cccnc1NCc1cc(OC(C)C)cc(B(O)O)c1
InChIInChI=1S/C18H23BN2O5/c1-4-25-18(22)16-6-5-7-20-17(16)21-11-13-8-14(19(23)24)10-15(9-13)26-12(2)3/h5-10,12,23-24H,4,11H2,1-3H3,(H,20,21)
InChIKeyHLRMLOKEEGOLBX-UHFFFAOYSA-N
XLogP1.34
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[[(3-ethoxycarbonyl-2-pyridinyl)amino]methyl]-5-propan-2-yloxyphenyl]boronic acid with MolForge

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Related Compounds

[3-[[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenoxy]boronic acid
CID 142769027
ethyl 2-(2,2-difluoroethylamino)pyridine-3-carboxylate
CID 115407605
ethyl 2-[(2-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylate
CID 104695418
ethyl 2-(4-hydroxypentylamino)pyridine-3-carboxylate
CID 107269211
ethyl 2-(3-methylsulfanylbutylamino)pyridine-3-carboxylate
CID 113494066
ethyl 2-[[(E)-4-aminobut-2-enyl]amino]pyridine-3-carboxylate
CID 113414922
ethyl 2-(tert-butylamino)pyridine-3-carboxylate
CID 90095757
ethyl 2-(2-methylsulfinylethylamino)pyridine-3-carboxylate
CID 104695493
ethyl 2-(cyclobutylmethylamino)pyridine-3-carboxylate
CID 43298774
ethyl 2-(1,3-thiazol-4-ylmethylamino)pyridine-3-carboxylate
CID 63831190
ethyl 2-hydrazinylpyridine-3-carboxylate;hydrochloride
CID 146675652
ethyl 2-(3-methylpentan-2-ylamino)pyridine-3-carboxylate
CID 54950402

Frequently Asked Questions

What is the IUPAC name of [3-[[(3-ethoxycarbonyl-2-pyridinyl)amino]methyl]-5-propan-2-yloxyphenyl]boronic acid?
The IUPAC name of [3-[[(3-ethoxycarbonyl-2-pyridinyl)amino]methyl]-5-propan-2-yloxyphenyl]boronic acid (CID 67086357) is [3-[[(3-ethoxycarbonyl-2-pyridinyl)amino]methyl]-5-propan-2-yloxyphenyl]boronic acid.
What is the SMILES notation for [3-[[(3-ethoxycarbonyl-2-pyridinyl)amino]methyl]-5-propan-2-yloxyphenyl]boronic acid?
The canonical SMILES for [3-[[(3-ethoxycarbonyl-2-pyridinyl)amino]methyl]-5-propan-2-yloxyphenyl]boronic acid is CCOC(=O)c1cccnc1NCc1cc(OC(C)C)cc(B(O)O)c1.
What is the InChIKey of [3-[[(3-ethoxycarbonyl-2-pyridinyl)amino]methyl]-5-propan-2-yloxyphenyl]boronic acid?
The InChIKey is HLRMLOKEEGOLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O5/c1-4-25-18(22)16-6-5-7-20-17(16)21-11-13-8-14(19(23)24)10-15(9-13)26-12(2)3/h5-10,12,23-24H,4,11H2,1-3H3,(H,20,21).
What are the key properties of [3-[[(3-ethoxycarbonyl-2-pyridinyl)amino]methyl]-5-propan-2-yloxyphenyl]boronic acid?
[3-[[(3-ethoxycarbonyl-2-pyridinyl)amino]methyl]-5-propan-2-yloxyphenyl]boronic acid has a molecular weight of 358.20 g/mol, XLogP of 1.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3-ethoxycarbonyl-2-pyridinyl)amino]methyl]-5-propan-2-yloxyphenyl]boronic acid is sourced from PubChem (CID 67086357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).