N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide

C17H26BNO3 — CID 131629263

IUPACN-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide
SMILESCC(=O)NCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H26BNO3/c1-13(20)19-12-6-7-14-8-10-15(11-9-14)18-21-16(2,3)17(4,5)22-18/h8-11H,6-7,12H2,1-5H3,(H,19,20)
InChIKeyGVHYKDHDLBURSU-UHFFFAOYSA-N
MW303.21 g/mol
LogP2.05
Rot. Bonds5

About N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide

N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide (PubChem CID 131629263) has the molecular formula C17H26BNO3 and a molecular weight of 303.21 g/mol. Its IUPAC name is N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide
PubChem CID131629263
Molecular FormulaC17H26BNO3
Molecular Weight303.21 g/mol
Exact Mass303.20
IUPAC NameN-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide
SMILESCC(=O)NCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H26BNO3/c1-13(20)19-12-6-7-14-8-10-15(11-9-14)18-21-16(2,3)17(4,5)22-18/h8-11H,6-7,12H2,1-5H3,(H,19,20)
InChIKeyGVHYKDHDLBURSU-UHFFFAOYSA-N
XLogP2.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenylethyl)acetamide
CID 70143
N-(1-Methyl-3-phenylpropyl)acetamide
CID 541808
N-(2-Phenylethyl)-isobutyramide
CID 290550
2-methyl-N-(3-phenylpropyl)propanamide
CID 2906692
N-(3,3-diphenylpropyl)acetamide
CID 5151463
2-Phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine
CID 13168364
n-(2-Phenylethyl)butanamide
CID 221995
N-phenylethylpivalamide
CID 546250
N-[2-(cyclohexen-1-yl)-2-phenylpentyl]acetamide
CID 278462
3-methyl-N-(4-phenylbutyl)butanamide
CID 2165512
4-(butanoylamino)-N-(2-phenylethyl)butanamide
CID 90025027
(1-Acetamido-2-phenylethyl)boronic acid
CID 13168358

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide?
The IUPAC name of N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide (CID 131629263) is N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide.
What is the SMILES notation for N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide?
The canonical SMILES for N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide is CC(=O)NCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide?
The InChIKey is GVHYKDHDLBURSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO3/c1-13(20)19-12-6-7-14-8-10-15(11-9-14)18-21-16(2,3)17(4,5)22-18/h8-11H,6-7,12H2,1-5H3,(H,19,20).
What are the key properties of N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide?
N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide has a molecular weight of 303.21 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide is sourced from PubChem (CID 131629263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).