N-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide

C14H20BrNO4 — CID 83178838

IUPACN-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(C)CCBr)cc(OC)c1OC
InChIInChI=1S/C14H20BrNO4/c1-9(5-6-15)16-14(17)10-7-11(18-2)13(20-4)12(8-10)19-3/h7-9H,5-6H2,1-4H3,(H,16,17)
InChIKeyJUXMTKISQWNRPS-UHFFFAOYSA-N
MW346.22 g/mol
LogP2.62
Rot. Bonds7

About N-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide

N-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide (PubChem CID 83178838) has the molecular formula C14H20BrNO4 and a molecular weight of 346.22 g/mol. Its IUPAC name is N-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide
PubChem CID83178838
Molecular FormulaC14H20BrNO4
Molecular Weight346.22 g/mol
Exact Mass345.06
IUPAC NameN-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(C)CCBr)cc(OC)c1OC
InChIInChI=1S/C14H20BrNO4/c1-9(5-6-15)16-14(17)10-7-11(18-2)13(20-4)12(8-10)19-3/h7-9H,5-6H2,1-4H3,(H,16,17)
InChIKeyJUXMTKISQWNRPS-UHFFFAOYSA-N
XLogP2.62
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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'}

Analyze N-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-cyanopropan-2-yl)-3,4,5-trimethoxybenzamide
CID 62090267
3,4,5-trimethoxy-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 92527695
N-(4-bromobutan-2-yl)-3-fluoro-4-methoxybenzamide
CID 83179034
3,4,5-trimethoxy-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 888468
3-chloro-N-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzamide
CID 43419055
N-(4-bromobutan-2-yl)-2,6-dimethoxybenzamide
CID 83179704
4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 16772294
3,4-dimethoxy-N-(5-methylhexan-2-yl)-5-prop-2-enylbenzamide
CID 55451236
3,4,5-trimethoxy-N-[2-(methylamino)propyl]benzamide
CID 103512763
N-(4-bromopentyl)-3,4,5-trimethoxybenzamide
CID 106131338
N-[3-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 42427639
N-(1-bromo-2-methylpropan-2-yl)-3,4,5-trimethoxybenzamide
CID 114307867

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide?
The IUPAC name of N-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide (CID 83178838) is N-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(C)CCBr)cc(OC)c1OC.
What is the InChIKey of N-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide?
The InChIKey is JUXMTKISQWNRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4/c1-9(5-6-15)16-14(17)10-7-11(18-2)13(20-4)12(8-10)19-3/h7-9H,5-6H2,1-4H3,(H,16,17).
What are the key properties of N-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide?
N-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide has a molecular weight of 346.22 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 83178838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).