N-(4-bromo-1-methoxybutan-2-yl)-3,5-dimethoxybenzamide

C14H20BrNO4 — CID 106156481

IUPACN-(4-bromo-1-methoxybutan-2-yl)-3,5-dimethoxybenzamide
SMILESCOCC(CCBr)NC(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C14H20BrNO4/c1-18-9-11(4-5-15)16-14(17)10-6-12(19-2)8-13(7-10)20-3/h6-8,11H,4-5,9H2,1-3H3,(H,16,17)
InChIKeyRFDSQFNRJREVCK-UHFFFAOYSA-N
MW346.22 g/mol
LogP2.23
Rot. Bonds8

About N-(4-bromo-1-methoxybutan-2-yl)-3,5-dimethoxybenzamide

N-(4-bromo-1-methoxybutan-2-yl)-3,5-dimethoxybenzamide (PubChem CID 106156481) 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)-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-(4-bromo-1-methoxybutan-2-yl)-3,5-dimethoxybenzamide
PubChem CID106156481
Molecular FormulaC14H20BrNO4
Molecular Weight346.22 g/mol
Exact Mass345.06
IUPAC NameN-(4-bromo-1-methoxybutan-2-yl)-3,5-dimethoxybenzamide
SMILESCOCC(CCBr)NC(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C14H20BrNO4/c1-18-9-11(4-5-15)16-14(17)10-6-12(19-2)8-13(7-10)20-3/h6-8,11H,4-5,9H2,1-3H3,(H,16,17)
InChIKeyRFDSQFNRJREVCK-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)-3,4,5-trifluorobenzamide
CID 106156143
3-amino-N-(4-hydroxy-1-methoxybutan-2-yl)-5-methoxybenzamide
CID 106152027
6-bromo-N-(4-bromo-1-methoxybutan-2-yl)naphthalene-2-carboxamide
CID 106156588
N-(4-bromo-1-methoxybutan-2-yl)-2,5-dimethoxybenzamide
CID 106156393
N-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide
CID 114151343
N-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 106155995
N-(4-bromo-1-methoxybutan-2-yl)-4-hydroxy-3-methylbenzamide
CID 106156204
3-amino-5-methoxy-N-(1-methoxybutan-2-yl)benzamide
CID 81091859
N-(1-bromo-3-methoxypropan-2-yl)-3-methoxybenzamide
CID 106183814
N-(4-bromo-2-methylbutyl)-3,5-dimethoxybenzamide
CID 114316944
N-(4-bromo-1-methoxybutan-2-yl)-2,3,4,5,6-pentafluorobenzamide
CID 106156113
N-(1-bromo-3-methylbutan-2-yl)-3,5-dimethoxybenzamide
CID 114316286

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-3,5-dimethoxybenzamide?
The IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-3,5-dimethoxybenzamide (CID 106156481) is N-(4-bromo-1-methoxybutan-2-yl)-3,5-dimethoxybenzamide.
What is the SMILES notation for N-(4-bromo-1-methoxybutan-2-yl)-3,5-dimethoxybenzamide?
The canonical SMILES for N-(4-bromo-1-methoxybutan-2-yl)-3,5-dimethoxybenzamide is COCC(CCBr)NC(=O)c1cc(OC)cc(OC)c1.
What is the InChIKey of N-(4-bromo-1-methoxybutan-2-yl)-3,5-dimethoxybenzamide?
The InChIKey is RFDSQFNRJREVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4/c1-18-9-11(4-5-15)16-14(17)10-6-12(19-2)8-13(7-10)20-3/h6-8,11H,4-5,9H2,1-3H3,(H,16,17).
What are the key properties of N-(4-bromo-1-methoxybutan-2-yl)-3,5-dimethoxybenzamide?
N-(4-bromo-1-methoxybutan-2-yl)-3,5-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)-3,5-dimethoxybenzamide is sourced from PubChem (CID 106156481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).