N-(1-bromo-2-methylpropan-2-yl)-3,4,5-trimethoxybenzamide

C14H20BrNO4 — CID 114307867

IUPACN-(1-bromo-2-methylpropan-2-yl)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(C)(C)CBr)cc(OC)c1OC
InChIInChI=1S/C14H20BrNO4/c1-14(2,8-15)16-13(17)9-6-10(18-3)12(20-5)11(7-9)19-4/h6-7H,8H2,1-5H3,(H,16,17)
InChIKeyQSFQKCCCDYYXKU-UHFFFAOYSA-N
MW346.22 g/mol
LogP2.62
Rot. Bonds6

About N-(1-bromo-2-methylpropan-2-yl)-3,4,5-trimethoxybenzamide

N-(1-bromo-2-methylpropan-2-yl)-3,4,5-trimethoxybenzamide (PubChem CID 114307867) has the molecular formula C14H20BrNO4 and a molecular weight of 346.22 g/mol. Its IUPAC name is N-(1-bromo-2-methylpropan-2-yl)-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylpropan-2-yl)-3,4,5-trimethoxybenzamide
PubChem CID114307867
Molecular FormulaC14H20BrNO4
Molecular Weight346.22 g/mol
Exact Mass345.06
IUPAC NameN-(1-bromo-2-methylpropan-2-yl)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(C)(C)CBr)cc(OC)c1OC
InChIInChI=1S/C14H20BrNO4/c1-14(2,8-15)16-13(17)9-6-10(18-3)12(20-5)11(7-9)19-4/h6-7H,8H2,1-5H3,(H,16,17)
InChIKeyQSFQKCCCDYYXKU-UHFFFAOYSA-N
XLogP2.62
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethoxy-N-[2-methyl-1-(4-methylphenyl)propan-2-yl]benzamide
CID 110601722
3,4,5-trimethoxy-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]benzamide
CID 55891061
N-(1-bromo-2-methylpropan-2-yl)-2,6-dimethoxybenzamide
CID 113274115
3,4,5-trimethoxy-N-[(3S)-3-methylpent-1-yn-3-yl]benzamide
CID 709973
N-(2-cyanobutan-2-yl)-3,4,5-trimethoxybenzamide
CID 51089527
3-bromo-5-methoxy-N-(2-methylbutan-2-yl)-4-propoxybenzamide
CID 42989597
N-(1-bromo-2-methylpropan-2-yl)-2-methoxybenzamide
CID 114308173
3,4,5-trimethoxy-N-sulfanylbenzamide
CID 59695341
N-(1-amino-2-methylpropan-2-yl)-3-bromo-5-methoxy-4-propoxybenzamide
CID 119522830
N-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide
CID 83178838
N-(1-bromo-2-methylpropan-2-yl)benzamide
CID 114308136
N-(1-amino-2-methylpropan-2-yl)-3-chloro-4-ethoxy-5-methoxybenzamide;hydrochloride
CID 119521982

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-3,4,5-trimethoxybenzamide?
The IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-3,4,5-trimethoxybenzamide (CID 114307867) is N-(1-bromo-2-methylpropan-2-yl)-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-(1-bromo-2-methylpropan-2-yl)-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-(1-bromo-2-methylpropan-2-yl)-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(C)(C)CBr)cc(OC)c1OC.
What is the InChIKey of N-(1-bromo-2-methylpropan-2-yl)-3,4,5-trimethoxybenzamide?
The InChIKey is QSFQKCCCDYYXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4/c1-14(2,8-15)16-13(17)9-6-10(18-3)12(20-5)11(7-9)19-4/h6-7H,8H2,1-5H3,(H,16,17).
What are the key properties of N-(1-bromo-2-methylpropan-2-yl)-3,4,5-trimethoxybenzamide?
N-(1-bromo-2-methylpropan-2-yl)-3,4,5-trimethoxybenzamide has a molecular weight of 346.22 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylpropan-2-yl)-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 114307867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).