N-[3-bromo-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanamide

C21H26BrNO2 — CID 126588910

IUPACN-[3-bromo-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1cccc(Br)c1COc1cc(C)c(CC)cc1C
InChIInChI=1S/C21H26BrNO2/c1-6-16-11-15(4)20(12-14(16)3)25-13-17-18(22)9-8-10-19(17)23(5)21(24)7-2/h8-12H,6-7,13H2,1-5H3
InChIKeyGQYXSXQQTHDIBX-UHFFFAOYSA-N
MW404.35 g/mol
LogP5.58
Rot. Bonds6

About N-[3-bromo-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanamide

N-[3-bromo-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanamide (PubChem CID 126588910) has the molecular formula C21H26BrNO2 and a molecular weight of 404.35 g/mol. Its IUPAC name is N-[3-bromo-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[3-bromo-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanamide
PubChem CID126588910
Molecular FormulaC21H26BrNO2
Molecular Weight404.35 g/mol
Exact Mass403.11
IUPAC NameN-[3-bromo-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1cccc(Br)c1COc1cc(C)c(CC)cc1C
InChIInChI=1S/C21H26BrNO2/c1-6-16-11-15(4)20(12-14(16)3)25-13-17-18(22)9-8-10-19(17)23(5)21(24)7-2/h8-12H,6-7,13H2,1-5H3
InChIKeyGQYXSXQQTHDIBX-UHFFFAOYSA-N
XLogP5.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.35
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(difluoromethyl)-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanamide
CID 129049186
N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-methylpropanamide
CID 129039032
N-[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl]-N-methylpropanamide
CID 129038967
N-[3-cyclopropyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 126588218
N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 129038909
methyl N-[3-bromo-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 126589309
methyl N-[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126588187
S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate
CID 122649579
[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate
CID 122649555
methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 126588191
1,3-diamino-1-[2-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-methylphenyl]-3-methylurea
CID 139453824
N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]propanamide
CID 126587753

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanamide?
The IUPAC name of N-[3-bromo-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanamide (CID 126588910) is N-[3-bromo-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanamide.
What is the SMILES notation for N-[3-bromo-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanamide?
The canonical SMILES for N-[3-bromo-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanamide is CCC(=O)N(C)c1cccc(Br)c1COc1cc(C)c(CC)cc1C.
What is the InChIKey of N-[3-bromo-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanamide?
The InChIKey is GQYXSXQQTHDIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO2/c1-6-16-11-15(4)20(12-14(16)3)25-13-17-18(22)9-8-10-19(17)23(5)21(24)7-2/h8-12H,6-7,13H2,1-5H3.
What are the key properties of N-[3-bromo-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanamide?
N-[3-bromo-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanamide has a molecular weight of 404.35 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanamide is sourced from PubChem (CID 126588910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).