3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide

C20H20BrN3O2 — CID 19290622

IUPAC3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
SMILESCCn1cc(CNC(=O)c2cccc(COc3ccccc3Br)c2)cn1
InChIInChI=1S/C20H20BrN3O2/c1-2-24-13-16(12-23-24)11-22-20(25)17-7-5-6-15(10-17)14-26-19-9-4-3-8-18(19)21/h3-10,12-13H,2,11,14H2,1H3,(H,22,25)
InChIKeyBOJAYUJVJUKLAI-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.17
Rot. Bonds7

About 3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide

3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide (PubChem CID 19290622) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is 3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
PubChem CID19290622
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
SMILESCCn1cc(CNC(=O)c2cccc(COc3ccccc3Br)c2)cn1
InChIInChI=1S/C20H20BrN3O2/c1-2-24-13-16(12-23-24)11-22-20(25)17-7-5-6-15(10-17)14-26-19-9-4-3-8-18(19)21/h3-10,12-13H,2,11,14H2,1H3,(H,22,25)
InChIKeyBOJAYUJVJUKLAI-UHFFFAOYSA-N
XLogP4.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-bromophenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292346
3-[(2,5-dimethylphenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290692
N-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19290644
N-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19290598
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2-chlorophenoxy)methyl]benzamide
CID 19333126
3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290716
N-[(1-ethylpyrazol-4-yl)methyl]-3-methylbenzamide
CID 19290566
3-[(2-bromophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19323719
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19323046
2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290746
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]benzamide
CID 19296844
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2-bromophenoxy)methyl]-N-methylbenzamide
CID 19460297

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide (CID 19290622) is 3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide is CCn1cc(CNC(=O)c2cccc(COc3ccccc3Br)c2)cn1.
What is the InChIKey of 3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide?
The InChIKey is BOJAYUJVJUKLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-2-24-13-16(12-23-24)11-22-20(25)17-7-5-6-15(10-17)14-26-19-9-4-3-8-18(19)21/h3-10,12-13H,2,11,14H2,1H3,(H,22,25).
What are the key properties of 3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide?
3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide has a molecular weight of 414.30 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 19290622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).