N-benzyl-N-[[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide

C25H32BNO3 — CID 58565229

IUPACN-benzyl-N-[[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)c(CN(Cc2ccccc2)C(=O)C2CC2)c1
InChIInChI=1S/C25H32BNO3/c1-18-11-14-22(26-29-24(2,3)25(4,5)30-26)21(15-18)17-27(23(28)20-12-13-20)16-19-9-7-6-8-10-19/h6-11,14-15,20H,12-13,16-17H2,1-5H3
InChIKeyINAOBVWDAQMKKO-UHFFFAOYSA-N
MW405.35 g/mol
LogP4.23
Rot. Bonds6

About N-benzyl-N-[[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide

N-benzyl-N-[[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide (PubChem CID 58565229) has the molecular formula C25H32BNO3 and a molecular weight of 405.35 g/mol. Its IUPAC name is N-benzyl-N-[[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-benzyl-N-[[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
PubChem CID58565229
Molecular FormulaC25H32BNO3
Molecular Weight405.35 g/mol
Exact Mass405.25
IUPAC NameN-benzyl-N-[[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)c(CN(Cc2ccccc2)C(=O)C2CC2)c1
InChIInChI=1S/C25H32BNO3/c1-18-11-14-22(26-29-24(2,3)25(4,5)30-26)21(15-18)17-27(23(28)20-12-13-20)16-19-9-7-6-8-10-19/h6-11,14-15,20H,12-13,16-17H2,1-5H3
InChIKeyINAOBVWDAQMKKO-UHFFFAOYSA-N
XLogP4.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 1371794
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CID 3215107
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N-benzyl-N-ethylcyclobutanecarboxamide
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1-N-benzyl-1-N-ethyl-4-N,4-N-dipropylcyclohexane-1,4-dicarboxamide
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N-benzyl-N-(cyanomethyl)cyclopropanecarboxamide
CID 61035902
N-[(4-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]oxane-4-carboxamide
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2,2-dimethylpropane;N-ethyl-N-[(4-methylphenyl)methyl]cyclobutanecarboxamide;toluene
CID 145373799
[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid
CID 67351915

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-benzyl-N-[[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide (CID 58565229) is N-benzyl-N-[[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-benzyl-N-[[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-benzyl-N-[[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide is Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(CN(Cc2ccccc2)C(=O)C2CC2)c1.
What is the InChIKey of N-benzyl-N-[[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide?
The InChIKey is INAOBVWDAQMKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BNO3/c1-18-11-14-22(26-29-24(2,3)25(4,5)30-26)21(15-18)17-27(23(28)20-12-13-20)16-19-9-7-6-8-10-19/h6-11,14-15,20H,12-13,16-17H2,1-5H3.
What are the key properties of N-benzyl-N-[[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide?
N-benzyl-N-[[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 405.35 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 58565229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).