1-morpholin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one

C19H28BNO4 — CID 158521413

IUPAC1-morpholin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one
SMILESCC1(C)OB(c2cccc(CC(=O)CN3CCOCC3)c2)OC1(C)C
InChIInChI=1S/C19H28BNO4/c1-18(2)19(3,4)25-20(24-18)16-7-5-6-15(12-16)13-17(22)14-21-8-10-23-11-9-21/h5-7,12H,8-11,13-14H2,1-4H3
InChIKeyHMGLCWRBMMUFIP-UHFFFAOYSA-N
MW345.25 g/mol
LogP1.43
Rot. Bonds5

About 1-morpholin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one

1-morpholin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one (PubChem CID 158521413) has the molecular formula C19H28BNO4 and a molecular weight of 345.25 g/mol. Its IUPAC name is 1-morpholin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-morpholin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one
PubChem CID158521413
Molecular FormulaC19H28BNO4
Molecular Weight345.25 g/mol
Exact Mass345.21
IUPAC Name1-morpholin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one
SMILESCC1(C)OB(c2cccc(CC(=O)CN3CCOCC3)c2)OC1(C)C
InChIInChI=1S/C19H28BNO4/c1-18(2)19(3,4)25-20(24-18)16-7-5-6-15(12-16)13-17(22)14-21-8-10-23-11-9-21/h5-7,12H,8-11,13-14H2,1-4H3
InChIKeyHMGLCWRBMMUFIP-UHFFFAOYSA-N
XLogP1.43
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide
CID 66524077
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 18525872
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206
1-(3,4-dichlorophenyl)-3-morpholin-4-ylpropan-2-one
CID 67707252
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] morpholine-4-carboxylate
CID 90095738
N-(oxolan-3-ylmethyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 172876272
1-pyridin-4-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 149014655
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
CID 59392786
3-[2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile
CID 67027532
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropane-1-carboxamide
CID 91463085
1-(3-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-one
CID 141149374
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 59299005

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one?
The IUPAC name of 1-morpholin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one (CID 158521413) is 1-morpholin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one.
What is the SMILES notation for 1-morpholin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one?
The canonical SMILES for 1-morpholin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one is CC1(C)OB(c2cccc(CC(=O)CN3CCOCC3)c2)OC1(C)C.
What is the InChIKey of 1-morpholin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one?
The InChIKey is HMGLCWRBMMUFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BNO4/c1-18(2)19(3,4)25-20(24-18)16-7-5-6-15(12-16)13-17(22)14-21-8-10-23-11-9-21/h5-7,12H,8-11,13-14H2,1-4H3.
What are the key properties of 1-morpholin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one?
1-morpholin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one has a molecular weight of 345.25 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one is sourced from PubChem (CID 158521413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).