N-(4-bromo-1-methoxybutan-2-yl)-2,5-dimethoxybenzamide

C14H20BrNO4 — CID 106156393

IUPACN-(4-bromo-1-methoxybutan-2-yl)-2,5-dimethoxybenzamide
SMILESCOCC(CCBr)NC(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C14H20BrNO4/c1-18-9-10(6-7-15)16-14(17)12-8-11(19-2)4-5-13(12)20-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,17)
InChIKeyZSTKTEGHXKJCNG-UHFFFAOYSA-N
MW346.22 g/mol
LogP2.23
Rot. Bonds8

About N-(4-bromo-1-methoxybutan-2-yl)-2,5-dimethoxybenzamide

N-(4-bromo-1-methoxybutan-2-yl)-2,5-dimethoxybenzamide (PubChem CID 106156393) has the molecular formula C14H20BrNO4 and a molecular weight of 346.22 g/mol. Its IUPAC name is N-(4-bromo-1-methoxybutan-2-yl)-2,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-(4-bromo-1-methoxybutan-2-yl)-2,5-dimethoxybenzamide
PubChem CID106156393
Molecular FormulaC14H20BrNO4
Molecular Weight346.22 g/mol
Exact Mass345.06
IUPAC NameN-(4-bromo-1-methoxybutan-2-yl)-2,5-dimethoxybenzamide
SMILESCOCC(CCBr)NC(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C14H20BrNO4/c1-18-9-10(6-7-15)16-14(17)12-8-11(19-2)4-5-13(12)20-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,17)
InChIKeyZSTKTEGHXKJCNG-UHFFFAOYSA-N
XLogP2.23
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 52.23
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

N-(4-bromo-1-methoxybutan-2-yl)-3,5-dimethoxybenzamide
CID 106156481
N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide
CID 114151279
N-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide
CID 106156531
N-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 106155995
N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide
CID 113496406
N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide
CID 106156307
2-amino-4-methoxy-N-(1-methoxypentan-2-yl)benzamide
CID 115413334
N-(1-chloro-4-methylpentan-2-yl)-2,5-dimethoxybenzamide
CID 114300830
2,5-dimethoxy-N-(2-methoxyethoxy)benzamide
CID 79676570
N-(4-bromo-1-methoxybutan-2-yl)-5-fluoro-2-hydroxybenzamide
CID 106156181
N-(1-amino-3-methoxypropan-2-yl)-2-hydroxy-5-methoxybenzamide
CID 106180071
N-(4-bromo-1-methoxybutan-2-yl)-3-fluoropyridine-4-carboxamide
CID 106155981

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-2,5-dimethoxybenzamide?
The IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-2,5-dimethoxybenzamide (CID 106156393) is N-(4-bromo-1-methoxybutan-2-yl)-2,5-dimethoxybenzamide.
What is the SMILES notation for N-(4-bromo-1-methoxybutan-2-yl)-2,5-dimethoxybenzamide?
The canonical SMILES for N-(4-bromo-1-methoxybutan-2-yl)-2,5-dimethoxybenzamide is COCC(CCBr)NC(=O)c1cc(OC)ccc1OC.
What is the InChIKey of N-(4-bromo-1-methoxybutan-2-yl)-2,5-dimethoxybenzamide?
The InChIKey is ZSTKTEGHXKJCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4/c1-18-9-10(6-7-15)16-14(17)12-8-11(19-2)4-5-13(12)20-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,17).
What are the key properties of N-(4-bromo-1-methoxybutan-2-yl)-2,5-dimethoxybenzamide?
N-(4-bromo-1-methoxybutan-2-yl)-2,5-dimethoxybenzamide has a molecular weight of 346.22 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1-methoxybutan-2-yl)-2,5-dimethoxybenzamide is sourced from PubChem (CID 106156393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).