3-[(3-bromophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide

C21H22BrN3O2 — CID 19454293

IUPAC3-[(3-bromophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
SMILESCCn1nccc1CN(C)C(=O)c1cccc(COc2cccc(Br)c2)c1
InChIInChI=1S/C21H22BrN3O2/c1-3-25-19(10-11-23-25)14-24(2)21(26)17-7-4-6-16(12-17)15-27-20-9-5-8-18(22)13-20/h4-13H,3,14-15H2,1-2H3
InChIKeyNKRKRZSHCISXNF-UHFFFAOYSA-N
MW428.33 g/mol
LogP4.52
Rot. Bonds7

About 3-[(3-bromophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide

3-[(3-bromophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide (PubChem CID 19454293) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 3-[(3-bromophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[(3-bromophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
PubChem CID19454293
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC Name3-[(3-bromophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
SMILESCCn1nccc1CN(C)C(=O)c1cccc(COc2cccc(Br)c2)c1
InChIInChI=1S/C21H22BrN3O2/c1-3-25-19(10-11-23-25)14-24(2)21(26)17-7-4-6-16(12-17)15-27-20-9-5-8-18(22)13-20/h4-13H,3,14-15H2,1-2H3
InChIKeyNKRKRZSHCISXNF-UHFFFAOYSA-N
XLogP4.52
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chlorophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19454276
N-[(2-ethylpyrazol-3-yl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)benzamide
CID 19454355
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2-bromophenoxy)methyl]-N-methylbenzamide
CID 19460297
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19454310
N-[(2-ethylpyrazol-3-yl)methyl]-N-methyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19491225
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]-N-methylbenzamide
CID 19460398
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19454365
3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 100629444
3-[(2,4-dichlorophenoxy)methyl]-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19458220
3-methoxy-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19458189
4-[(3,4-dimethylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide
CID 19471966
4-N-[(2-ethylpyrazol-3-yl)methyl]-4-N-methylbenzene-1,4-dicarboxamide
CID 122143622

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide?
The IUPAC name of 3-[(3-bromophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide (CID 19454293) is 3-[(3-bromophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[(3-bromophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide?
The canonical SMILES for 3-[(3-bromophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide is CCn1nccc1CN(C)C(=O)c1cccc(COc2cccc(Br)c2)c1.
What is the InChIKey of 3-[(3-bromophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide?
The InChIKey is NKRKRZSHCISXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2/c1-3-25-19(10-11-23-25)14-24(2)21(26)17-7-4-6-16(12-17)15-27-20-9-5-8-18(22)13-20/h4-13H,3,14-15H2,1-2H3.
What are the key properties of 3-[(3-bromophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide?
3-[(3-bromophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide has a molecular weight of 428.33 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide is sourced from PubChem (CID 19454293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).