3-bromo-N-(3,3-dimethyl-2-oxobutyl)-4-methoxybenzamide

C14H18BrNO3 — CID 64991980

IUPAC3-bromo-N-(3,3-dimethyl-2-oxobutyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)C(C)(C)C)cc1Br
InChIInChI=1S/C14H18BrNO3/c1-14(2,3)12(17)8-16-13(18)9-5-6-11(19-4)10(15)7-9/h5-7H,8H2,1-4H3,(H,16,18)
InChIKeyWJPSJQASPJYEGT-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.80
Rot. Bonds4

About 3-bromo-N-(3,3-dimethyl-2-oxobutyl)-4-methoxybenzamide

3-bromo-N-(3,3-dimethyl-2-oxobutyl)-4-methoxybenzamide (PubChem CID 64991980) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-bromo-N-(3,3-dimethyl-2-oxobutyl)-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(3,3-dimethyl-2-oxobutyl)-4-methoxybenzamide
PubChem CID64991980
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name3-bromo-N-(3,3-dimethyl-2-oxobutyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)C(C)(C)C)cc1Br
InChIInChI=1S/C14H18BrNO3/c1-14(2,3)12(17)8-16-13(18)9-5-6-11(19-4)10(15)7-9/h5-7H,8H2,1-4H3,(H,16,18)
InChIKeyWJPSJQASPJYEGT-UHFFFAOYSA-N
XLogP2.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
3-bromo-N-ethyl-4-methoxybenzamide
CID 51200283
3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzamide
CID 78965757
4-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methylbenzamide
CID 112706643
3-bromo-N-(2-hydroxy-2-methylpentyl)-4-methoxybenzamide
CID 103713122
3-bromo-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methoxybenzamide
CID 60682140
3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzamide
CID 103712520
3-bromo-4-methoxy-N'-methylbenzohydrazide
CID 116846856
3-bromo-N-(3-bromopropyl)-4-methoxybenzamide
CID 61033584
3-bromo-N-[(2R)-2-hydroxypropyl]-4-methoxybenzamide
CID 83031955
3-bromo-4-methoxy-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]benzamide
CID 24673626
3-bromo-N-(1-chloro-2-methylpropan-2-yl)-4-methoxybenzamide
CID 114295158

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3,3-dimethyl-2-oxobutyl)-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-(3,3-dimethyl-2-oxobutyl)-4-methoxybenzamide (CID 64991980) is 3-bromo-N-(3,3-dimethyl-2-oxobutyl)-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-(3,3-dimethyl-2-oxobutyl)-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-(3,3-dimethyl-2-oxobutyl)-4-methoxybenzamide is COc1ccc(C(=O)NCC(=O)C(C)(C)C)cc1Br.
What is the InChIKey of 3-bromo-N-(3,3-dimethyl-2-oxobutyl)-4-methoxybenzamide?
The InChIKey is WJPSJQASPJYEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-14(2,3)12(17)8-16-13(18)9-5-6-11(19-4)10(15)7-9/h5-7H,8H2,1-4H3,(H,16,18).
What are the key properties of 3-bromo-N-(3,3-dimethyl-2-oxobutyl)-4-methoxybenzamide?
3-bromo-N-(3,3-dimethyl-2-oxobutyl)-4-methoxybenzamide has a molecular weight of 328.21 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3,3-dimethyl-2-oxobutyl)-4-methoxybenzamide is sourced from PubChem (CID 64991980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).