2-bromo-N-(2,6-diethylphenyl)-N-(1,3-dioxolan-2-ylmethyl)acetamide

C16H22BrNO3 — CID 21403940

IUPAC2-bromo-N-(2,6-diethylphenyl)-N-(1,3-dioxolan-2-ylmethyl)acetamide
SMILESCCc1cccc(CC)c1N(CC1OCCO1)C(=O)CBr
InChIInChI=1S/C16H22BrNO3/c1-3-12-6-5-7-13(4-2)16(12)18(14(19)10-17)11-15-20-8-9-21-15/h5-7,15H,3-4,8-11H2,1-2H3
InChIKeyWXOHMCXRKJYCMT-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.91
Rot. Bonds6

About 2-bromo-N-(2,6-diethylphenyl)-N-(1,3-dioxolan-2-ylmethyl)acetamide

2-bromo-N-(2,6-diethylphenyl)-N-(1,3-dioxolan-2-ylmethyl)acetamide (PubChem CID 21403940) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 2-bromo-N-(2,6-diethylphenyl)-N-(1,3-dioxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-bromo-N-(2,6-diethylphenyl)-N-(1,3-dioxolan-2-ylmethyl)acetamide
PubChem CID21403940
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name2-bromo-N-(2,6-diethylphenyl)-N-(1,3-dioxolan-2-ylmethyl)acetamide
SMILESCCc1cccc(CC)c1N(CC1OCCO1)C(=O)CBr
InChIInChI=1S/C16H22BrNO3/c1-3-12-6-5-7-13(4-2)16(12)18(14(19)10-17)11-15-20-8-9-21-15/h5-7,15H,3-4,8-11H2,1-2H3
InChIKeyWXOHMCXRKJYCMT-UHFFFAOYSA-N
XLogP2.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,6-diethylphenyl)-N-(1,3-dioxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-bromo-N-(2,6-diethylphenyl)-N-(1,3-dioxolan-2-ylmethyl)acetamide (CID 21403940) is 2-bromo-N-(2,6-diethylphenyl)-N-(1,3-dioxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-bromo-N-(2,6-diethylphenyl)-N-(1,3-dioxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-bromo-N-(2,6-diethylphenyl)-N-(1,3-dioxolan-2-ylmethyl)acetamide is CCc1cccc(CC)c1N(CC1OCCO1)C(=O)CBr.
What is the InChIKey of 2-bromo-N-(2,6-diethylphenyl)-N-(1,3-dioxolan-2-ylmethyl)acetamide?
The InChIKey is WXOHMCXRKJYCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-3-12-6-5-7-13(4-2)16(12)18(14(19)10-17)11-15-20-8-9-21-15/h5-7,15H,3-4,8-11H2,1-2H3.
What are the key properties of 2-bromo-N-(2,6-diethylphenyl)-N-(1,3-dioxolan-2-ylmethyl)acetamide?
2-bromo-N-(2,6-diethylphenyl)-N-(1,3-dioxolan-2-ylmethyl)acetamide has a molecular weight of 356.26 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,6-diethylphenyl)-N-(1,3-dioxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 21403940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).