N-benzyl-3-bromo-4,5-dimethoxybenzamide

C16H16BrNO3 — CID 1008056

IUPACN-benzyl-3-bromo-4,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)NCc2ccccc2)cc(Br)c1OC
InChIInChI=1S/C16H16BrNO3/c1-20-14-9-12(8-13(17)15(14)21-2)16(19)18-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,18,19)
InChIKeyYYRLFMGELKJMAT-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.40
Rot. Bonds5

About N-benzyl-3-bromo-4,5-dimethoxybenzamide

N-benzyl-3-bromo-4,5-dimethoxybenzamide (PubChem CID 1008056) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is N-benzyl-3-bromo-4,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-benzyl-3-bromo-4,5-dimethoxybenzamide
PubChem CID1008056
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC NameN-benzyl-3-bromo-4,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)NCc2ccccc2)cc(Br)c1OC
InChIInChI=1S/C16H16BrNO3/c1-20-14-9-12(8-13(17)15(14)21-2)16(19)18-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,18,19)
InChIKeyYYRLFMGELKJMAT-UHFFFAOYSA-N
XLogP3.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-3-bromo-4-ethoxy-5-methoxybenzamide
CID 5008946
3-bromo-5-ethoxy-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 7916792
3-bromo-5-ethoxy-4-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 7959624
3-bromo-4-ethoxy-5-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 7916758
3-bromo-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-ethoxy-5-methoxybenzamide
CID 31449455
3-bromo-5-methoxy-N-(3-methoxypropyl)-4-phenylmethoxybenzamide
CID 4602601
3-bromo-N-[(4-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide
CID 7935461
3-bromo-5-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-propoxybenzamide
CID 55717157
N-[(3-chlorophenyl)methyl]-3,4,5-trimethoxybenzamide
CID 2681202
N-[(3-bromo-4-methoxyphenyl)methyl]benzamide
CID 72547442
3,5-dimethoxy-N-[(3-methoxyphenyl)methyl]-4-phenylmethoxybenzamide
CID 9456400
2-bromo-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 2993752

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-bromo-4,5-dimethoxybenzamide?
The IUPAC name of N-benzyl-3-bromo-4,5-dimethoxybenzamide (CID 1008056) is N-benzyl-3-bromo-4,5-dimethoxybenzamide.
What is the SMILES notation for N-benzyl-3-bromo-4,5-dimethoxybenzamide?
The canonical SMILES for N-benzyl-3-bromo-4,5-dimethoxybenzamide is COc1cc(C(=O)NCc2ccccc2)cc(Br)c1OC.
What is the InChIKey of N-benzyl-3-bromo-4,5-dimethoxybenzamide?
The InChIKey is YYRLFMGELKJMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-20-14-9-12(8-13(17)15(14)21-2)16(19)18-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,18,19).
What are the key properties of N-benzyl-3-bromo-4,5-dimethoxybenzamide?
N-benzyl-3-bromo-4,5-dimethoxybenzamide has a molecular weight of 350.21 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-bromo-4,5-dimethoxybenzamide is sourced from PubChem (CID 1008056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).