1-ethyl-3-(2-methylpropyl)-4-[3-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-2-one

C27H43BN2O4 — CID 178039881

IUPAC1-ethyl-3-(2-methylpropyl)-4-[3-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-2-one
SMILESCCN1CCN(C(=O)c2cccc(B3OC(CC)(CC)C(CC)(CC)O3)c2)C(CC(C)C)C1=O
InChIInChI=1S/C27H43BN2O4/c1-8-26(9-2)27(10-3,11-4)34-28(33-26)22-15-13-14-21(19-22)24(31)30-17-16-29(12-5)25(32)23(30)18-20(6)7/h13-15,19-20,23H,8-12,16-18H2,1-7H3
InChIKeyXCOWDTRDSLZGCO-UHFFFAOYSA-N
MW470.46 g/mol
LogP4.27
Rot. Bonds9

About 1-ethyl-3-(2-methylpropyl)-4-[3-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-2-one

1-ethyl-3-(2-methylpropyl)-4-[3-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-2-one (PubChem CID 178039881) has the molecular formula C27H43BN2O4 and a molecular weight of 470.46 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylpropyl)-4-[3-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-2-one.

Molecular Properties

Compound Name1-ethyl-3-(2-methylpropyl)-4-[3-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-2-one
PubChem CID178039881
Molecular FormulaC27H43BN2O4
Molecular Weight470.46 g/mol
Exact Mass470.33
IUPAC Name1-ethyl-3-(2-methylpropyl)-4-[3-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-2-one
SMILESCCN1CCN(C(=O)c2cccc(B3OC(CC)(CC)C(CC)(CC)O3)c2)C(CC(C)C)C1=O
InChIInChI=1S/C27H43BN2O4/c1-8-26(9-2)27(10-3,11-4)34-28(33-26)22-15-13-14-21(19-22)24(31)30-17-16-29(12-5)25(32)23(30)18-20(6)7/h13-15,19-20,23H,8-12,16-18H2,1-7H3
InChIKeyXCOWDTRDSLZGCO-UHFFFAOYSA-N
XLogP4.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-6-[3-[4-ethyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile
CID 178039776
[(2R)-2-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176730911
(2-methylpyrrolidin-1-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176730909
[(3R)-3-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 171430476
4-[3-(6-amino-5-methyl-3-pyridinyl)benzoyl]-1-methyl-3-(2-methylpropyl)piperazin-2-one
CID 178039942
3-amino-5-[3-[4-methyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile
CID 178039819
(3S)-1-ethyl-4-(1-methyl-6-oxopyridine-3-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one
CID 95811893
3-methyl-4-[3-(5-methylfuran-2-yl)benzoyl]-1-(2-methylpropyl)piperazin-2-one
CID 70710666
(3S)-4-(3-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 129455424
3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile
CID 63600980
4-(3-methoxybenzoyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110075912
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 171939469

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylpropyl)-4-[3-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-2-one?
The IUPAC name of 1-ethyl-3-(2-methylpropyl)-4-[3-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-2-one (CID 178039881) is 1-ethyl-3-(2-methylpropyl)-4-[3-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-2-one.
What is the SMILES notation for 1-ethyl-3-(2-methylpropyl)-4-[3-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-2-one?
The canonical SMILES for 1-ethyl-3-(2-methylpropyl)-4-[3-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-2-one is CCN1CCN(C(=O)c2cccc(B3OC(CC)(CC)C(CC)(CC)O3)c2)C(CC(C)C)C1=O.
What is the InChIKey of 1-ethyl-3-(2-methylpropyl)-4-[3-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-2-one?
The InChIKey is XCOWDTRDSLZGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43BN2O4/c1-8-26(9-2)27(10-3,11-4)34-28(33-26)22-15-13-14-21(19-22)24(31)30-17-16-29(12-5)25(32)23(30)18-20(6)7/h13-15,19-20,23H,8-12,16-18H2,1-7H3.
What are the key properties of 1-ethyl-3-(2-methylpropyl)-4-[3-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-2-one?
1-ethyl-3-(2-methylpropyl)-4-[3-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-2-one has a molecular weight of 470.46 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylpropyl)-4-[3-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-2-one is sourced from PubChem (CID 178039881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).