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

C19H18BrN3O2 — CID 19292346

IUPAC3-[(2-bromophenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide
SMILESCn1cc(CNC(=O)c2cccc(COc3ccccc3Br)c2)cn1
InChIInChI=1S/C19H18BrN3O2/c1-23-12-15(11-22-23)10-21-19(24)16-6-4-5-14(9-16)13-25-18-8-3-2-7-17(18)20/h2-9,11-12H,10,13H2,1H3,(H,21,24)
InChIKeyKUVCEIKMJCEVLV-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.69
Rot. Bonds6

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

3-[(2-bromophenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide (PubChem CID 19292346) has the molecular formula C19H18BrN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is 3-[(2-bromophenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[(2-bromophenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide
PubChem CID19292346
Molecular FormulaC19H18BrN3O2
Molecular Weight400.28 g/mol
Exact Mass399.06
IUPAC Name3-[(2-bromophenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide
SMILESCn1cc(CNC(=O)c2cccc(COc3ccccc3Br)c2)cn1
InChIInChI=1S/C19H18BrN3O2/c1-23-12-15(11-22-23)10-21-19(24)16-6-4-5-14(9-16)13-25-18-8-3-2-7-17(18)20/h2-9,11-12H,10,13H2,1H3,(H,21,24)
InChIKeyKUVCEIKMJCEVLV-UHFFFAOYSA-N
XLogP3.69
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290622
3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292435
3-[(2-bromophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19323719
3-(dimethylamino)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47375354
3-[(2,5-dimethylphenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290692
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2-chlorophenoxy)methyl]benzamide
CID 19333126
3-[(2-chlorophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19329189
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]benzamide
CID 19322875
N-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19290644
3-[[(1-methylpyrazol-4-yl)methylamino]methyl]-N-propylbenzamide
CID 60614085
3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 76928206
4-[(3-chlorophenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292411

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 3-[(2-bromophenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide (CID 19292346) is 3-[(2-bromophenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[(2-bromophenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 3-[(2-bromophenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide is Cn1cc(CNC(=O)c2cccc(COc3ccccc3Br)c2)cn1.
What is the InChIKey of 3-[(2-bromophenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide?
The InChIKey is KUVCEIKMJCEVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2/c1-23-12-15(11-22-23)10-21-19(24)16-6-4-5-14(9-16)13-25-18-8-3-2-7-17(18)20/h2-9,11-12H,10,13H2,1H3,(H,21,24).
What are the key properties of 3-[(2-bromophenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide?
3-[(2-bromophenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide has a molecular weight of 400.28 g/mol, XLogP of 3.69, 6 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-methylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 19292346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).