N-[1-(3-bromophenyl)ethyl]-3,4,5-trimethoxybenzamide

C18H20BrNO4 — CID 46599431

IUPACN-[1-(3-bromophenyl)ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(C)c2cccc(Br)c2)cc(OC)c1OC
InChIInChI=1S/C18H20BrNO4/c1-11(12-6-5-7-14(19)8-12)20-18(21)13-9-15(22-2)17(24-4)16(10-13)23-3/h5-11H,1-4H3,(H,20,21)
InChIKeyVCFHNDAGJPFZHK-UHFFFAOYSA-N
MW394.27 g/mol
LogP3.97
Rot. Bonds6

About N-[1-(3-bromophenyl)ethyl]-3,4,5-trimethoxybenzamide

N-[1-(3-bromophenyl)ethyl]-3,4,5-trimethoxybenzamide (PubChem CID 46599431) has the molecular formula C18H20BrNO4 and a molecular weight of 394.27 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-3,4,5-trimethoxybenzamide
PubChem CID46599431
Molecular FormulaC18H20BrNO4
Molecular Weight394.27 g/mol
Exact Mass393.06
IUPAC NameN-[1-(3-bromophenyl)ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(C)c2cccc(Br)c2)cc(OC)c1OC
InChIInChI=1S/C18H20BrNO4/c1-11(12-6-5-7-14(19)8-12)20-18(21)13-9-15(22-2)17(24-4)16(10-13)23-3/h5-11H,1-4H3,(H,20,21)
InChIKeyVCFHNDAGJPFZHK-UHFFFAOYSA-N
XLogP3.97
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-bromophenyl)ethyl]-3-chloro-4,5-dimethoxybenzamide
CID 43059210
3-bromo-N-[1-(3-bromophenyl)ethyl]-4-methoxybenzamide
CID 46585346
N-[1-(3,4-dimethylphenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 17326429
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 46655748
N-[(1S)-1-(3-bromophenyl)ethyl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 28557646
N-[(1S)-1-(3-bromophenyl)ethyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 28557745
N-[1-(3-bromophenyl)ethyl]pyrimidine-5-carboxamide
CID 113434406
N-[1-(3-bromophenyl)ethyl]-3-iodobenzamide
CID 63531674
3-iodo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 46467235
3,5-dimethoxy-4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 2557457
N-[(1R)-1-(3-bromophenyl)ethyl]-3-methoxy-1-methyl-2-oxopyridine-4-carboxamide
CID 86730089
4-(bromomethyl)-N-[(1S)-1-(3-bromophenyl)ethyl]benzamide
CID 102851910

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-3,4,5-trimethoxybenzamide (CID 46599431) is N-[1-(3-bromophenyl)ethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(C)c2cccc(Br)c2)cc(OC)c1OC.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is VCFHNDAGJPFZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4/c1-11(12-6-5-7-14(19)8-12)20-18(21)13-9-15(22-2)17(24-4)16(10-13)23-3/h5-11H,1-4H3,(H,20,21).
What are the key properties of N-[1-(3-bromophenyl)ethyl]-3,4,5-trimethoxybenzamide?
N-[1-(3-bromophenyl)ethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 394.27 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 46599431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).