N-benzyl-2-bromo-N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]acetamide

C16H22BrNO3 — CID 139358751

IUPACN-benzyl-2-bromo-N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]acetamide
SMILESCC(C1COC(C)(C)O1)N(Cc1ccccc1)C(=O)CBr
InChIInChI=1S/C16H22BrNO3/c1-12(14-11-20-16(2,3)21-14)18(15(19)9-17)10-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3
InChIKeyUYUBNJAWERSHSC-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.95
Rot. Bonds5

About N-benzyl-2-bromo-N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]acetamide

N-benzyl-2-bromo-N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]acetamide (PubChem CID 139358751) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is N-benzyl-2-bromo-N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-bromo-N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]acetamide
PubChem CID139358751
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC NameN-benzyl-2-bromo-N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]acetamide
SMILESCC(C1COC(C)(C)O1)N(Cc1ccccc1)C(=O)CBr
InChIInChI=1S/C16H22BrNO3/c1-12(14-11-20-16(2,3)21-14)18(15(19)9-17)10-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3
InChIKeyUYUBNJAWERSHSC-UHFFFAOYSA-N
XLogP2.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide
CID 134881147
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]-N-prop-2-enylbut-3-en-1-amine
CID 56651054
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine
CID 56651055
(Z,4R)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-2-enal
CID 134836022
N-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzyl-2,2,2-trifluoroacetamide
CID 11090226
N-benzyl-N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide
CID 11711563
N-benzyl-N-[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynyl]-2,2,2-trifluoroacetamide
CID 11760711
N-benzyl-N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynyl]-2,2,2-trifluoroacetamide
CID 102271372
N-[(2,5-difluorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide
CID 166415626
N-[(2-fluoro-3-methylphenyl)methyl]-N-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]prop-2-enamide
CID 166423795
N-[(2-fluoro-6-methylphenyl)methyl]-N-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]prop-2-enamide
CID 166423796
4-Benzyl-2-(2-methyl-1,3-dioxolan-2-yl)-5-oxomorpholine
CID 15117302

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bromo-N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]acetamide?
The IUPAC name of N-benzyl-2-bromo-N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]acetamide (CID 139358751) is N-benzyl-2-bromo-N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]acetamide.
What is the SMILES notation for N-benzyl-2-bromo-N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]acetamide?
The canonical SMILES for N-benzyl-2-bromo-N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]acetamide is CC(C1COC(C)(C)O1)N(Cc1ccccc1)C(=O)CBr.
What is the InChIKey of N-benzyl-2-bromo-N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]acetamide?
The InChIKey is UYUBNJAWERSHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-12(14-11-20-16(2,3)21-14)18(15(19)9-17)10-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3.
What are the key properties of N-benzyl-2-bromo-N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]acetamide?
N-benzyl-2-bromo-N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]acetamide has a molecular weight of 356.26 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bromo-N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]acetamide is sourced from PubChem (CID 139358751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).