N-(1-bromo-2-methylbutan-2-yl)-3,4-diethoxybenzamide

C16H24BrNO3 — CID 114314436

IUPACN-(1-bromo-2-methylbutan-2-yl)-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(C)(CC)CBr)cc1OCC
InChIInChI=1S/C16H24BrNO3/c1-5-16(4,11-17)18-15(19)12-8-9-13(20-6-2)14(10-12)21-7-3/h8-10H,5-7,11H2,1-4H3,(H,18,19)
InChIKeyURSYVXGUOASUGW-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.78
Rot. Bonds8

About N-(1-bromo-2-methylbutan-2-yl)-3,4-diethoxybenzamide

N-(1-bromo-2-methylbutan-2-yl)-3,4-diethoxybenzamide (PubChem CID 114314436) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is N-(1-bromo-2-methylbutan-2-yl)-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylbutan-2-yl)-3,4-diethoxybenzamide
PubChem CID114314436
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC NameN-(1-bromo-2-methylbutan-2-yl)-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(C)(CC)CBr)cc1OCC
InChIInChI=1S/C16H24BrNO3/c1-5-16(4,11-17)18-15(19)12-8-9-13(20-6-2)14(10-12)21-7-3/h8-10H,5-7,11H2,1-4H3,(H,18,19)
InChIKeyURSYVXGUOASUGW-UHFFFAOYSA-N
XLogP3.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromo-2-methylbutan-2-yl)-3-methoxy-4-methylbenzamide
CID 114314575
N-(1-bromo-2-methylbutan-2-yl)-4-butoxybenzamide
CID 114314567
1-(3,4-diethoxyphenyl)-2,2-dimethylpropan-1-one
CID 43337638
N-(1-bromo-2-methylbutan-2-yl)furan-3-carboxamide
CID 114314292
bis(3,4-diethoxyphenyl)methanone
CID 135325793
1-(3,4-diethoxyphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 116566524
1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one
CID 43337636
3,4-diethoxy-N-(2-methylpropyl)benzamide
CID 918264
3,4-dimethoxy-N-(2-methylbutan-2-yl)benzamide
CID 3297993
3,4-diethoxy-N-(3-hydroxy-4,4-dimethylpentyl)benzamide
CID 90523428
1-(3,4-diethoxyphenyl)-2-methoxy-2-methylpropan-1-one
CID 79202823
N'-tert-butyl-N-(3,4-diethoxyphenyl)oxamide
CID 108506834

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylbutan-2-yl)-3,4-diethoxybenzamide?
The IUPAC name of N-(1-bromo-2-methylbutan-2-yl)-3,4-diethoxybenzamide (CID 114314436) is N-(1-bromo-2-methylbutan-2-yl)-3,4-diethoxybenzamide.
What is the SMILES notation for N-(1-bromo-2-methylbutan-2-yl)-3,4-diethoxybenzamide?
The canonical SMILES for N-(1-bromo-2-methylbutan-2-yl)-3,4-diethoxybenzamide is CCOc1ccc(C(=O)NC(C)(CC)CBr)cc1OCC.
What is the InChIKey of N-(1-bromo-2-methylbutan-2-yl)-3,4-diethoxybenzamide?
The InChIKey is URSYVXGUOASUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-5-16(4,11-17)18-15(19)12-8-9-13(20-6-2)14(10-12)21-7-3/h8-10H,5-7,11H2,1-4H3,(H,18,19).
What are the key properties of N-(1-bromo-2-methylbutan-2-yl)-3,4-diethoxybenzamide?
N-(1-bromo-2-methylbutan-2-yl)-3,4-diethoxybenzamide has a molecular weight of 358.28 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylbutan-2-yl)-3,4-diethoxybenzamide is sourced from PubChem (CID 114314436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).