3-bromo-N-[[2-(diethylaminomethyl)phenyl]methyl]-4-ethoxy-5-methoxybenzamide

C22H29BrN2O3 — CID 26722982

IUPAC3-bromo-N-[[2-(diethylaminomethyl)phenyl]methyl]-4-ethoxy-5-methoxybenzamide
SMILESCCOc1c(Br)cc(C(=O)NCc2ccccc2CN(CC)CC)cc1OC
InChIInChI=1S/C22H29BrN2O3/c1-5-25(6-2)15-17-11-9-8-10-16(17)14-24-22(26)18-12-19(23)21(28-7-3)20(13-18)27-4/h8-13H,5-7,14-15H2,1-4H3,(H,24,26)
InChIKeyGWRLMGGASUKHTI-UHFFFAOYSA-N
MW449.39 g/mol
LogP4.63
Rot. Bonds10

About 3-bromo-N-[[2-(diethylaminomethyl)phenyl]methyl]-4-ethoxy-5-methoxybenzamide

3-bromo-N-[[2-(diethylaminomethyl)phenyl]methyl]-4-ethoxy-5-methoxybenzamide (PubChem CID 26722982) has the molecular formula C22H29BrN2O3 and a molecular weight of 449.39 g/mol. Its IUPAC name is 3-bromo-N-[[2-(diethylaminomethyl)phenyl]methyl]-4-ethoxy-5-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-(diethylaminomethyl)phenyl]methyl]-4-ethoxy-5-methoxybenzamide
PubChem CID26722982
Molecular FormulaC22H29BrN2O3
Molecular Weight449.39 g/mol
Exact Mass448.14
IUPAC Name3-bromo-N-[[2-(diethylaminomethyl)phenyl]methyl]-4-ethoxy-5-methoxybenzamide
SMILESCCOc1c(Br)cc(C(=O)NCc2ccccc2CN(CC)CC)cc1OC
InChIInChI=1S/C22H29BrN2O3/c1-5-25(6-2)15-17-11-9-8-10-16(17)14-24-22(26)18-12-19(23)21(28-7-3)20(13-18)27-4/h8-13H,5-7,14-15H2,1-4H3,(H,24,26)
InChIKeyGWRLMGGASUKHTI-UHFFFAOYSA-N
XLogP4.63
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(diethylaminomethyl)phenyl]methyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 24551115
N-benzyl-3-bromo-4-ethoxy-5-methoxybenzamide
CID 5008946
3-bromo-4-ethoxy-5-methoxy-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 26181168
3-bromo-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-ethoxy-5-methoxybenzamide
CID 31449455
3-bromo-N-[(2-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide
CID 8869293
3-bromo-4-ethoxy-5-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 7916758
3-bromo-4-ethoxy-5-methoxy-N-(2-phenoxyethyl)benzamide
CID 26903200
N-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 38283893
N-[[2-(diethylaminomethyl)phenyl]methyl]-6-methoxypyridine-3-carboxamide
CID 24532719
3-bromo-4-ethoxy-5-methoxy-N-[2-(methylamino)ethyl]benzamide
CID 119499914
N-benzyl-3-bromo-4,5-dimethoxybenzamide
CID 1008056
N-(2-amino-2-phenylethyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 119527394

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-(diethylaminomethyl)phenyl]methyl]-4-ethoxy-5-methoxybenzamide?
The IUPAC name of 3-bromo-N-[[2-(diethylaminomethyl)phenyl]methyl]-4-ethoxy-5-methoxybenzamide (CID 26722982) is 3-bromo-N-[[2-(diethylaminomethyl)phenyl]methyl]-4-ethoxy-5-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[2-(diethylaminomethyl)phenyl]methyl]-4-ethoxy-5-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[[2-(diethylaminomethyl)phenyl]methyl]-4-ethoxy-5-methoxybenzamide is CCOc1c(Br)cc(C(=O)NCc2ccccc2CN(CC)CC)cc1OC.
What is the InChIKey of 3-bromo-N-[[2-(diethylaminomethyl)phenyl]methyl]-4-ethoxy-5-methoxybenzamide?
The InChIKey is GWRLMGGASUKHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O3/c1-5-25(6-2)15-17-11-9-8-10-16(17)14-24-22(26)18-12-19(23)21(28-7-3)20(13-18)27-4/h8-13H,5-7,14-15H2,1-4H3,(H,24,26).
What are the key properties of 3-bromo-N-[[2-(diethylaminomethyl)phenyl]methyl]-4-ethoxy-5-methoxybenzamide?
3-bromo-N-[[2-(diethylaminomethyl)phenyl]methyl]-4-ethoxy-5-methoxybenzamide has a molecular weight of 449.39 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-(diethylaminomethyl)phenyl]methyl]-4-ethoxy-5-methoxybenzamide is sourced from PubChem (CID 26722982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).