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

C22H24BrN3O2 — CID 1231862

IUPAC3-[(4-bromophenoxy)methyl]-N-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzamide
SMILESCCn1cc([C@H](C)NC(=O)c2cccc(COc3ccc(Br)cc3)c2)c(C)n1
InChIInChI=1S/C22H24BrN3O2/c1-4-26-13-21(16(3)25-26)15(2)24-22(27)18-7-5-6-17(12-18)14-28-20-10-8-19(23)9-11-20/h5-13,15H,4,14H2,1-3H3,(H,24,27)/t15-/m0/s1
InChIKeyXYVKHOYRMOBIBP-HNNXBMFYSA-N
MW442.36 g/mol
LogP5.04
Rot. Bonds7

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

3-[(4-bromophenoxy)methyl]-N-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzamide (PubChem CID 1231862) has the molecular formula C22H24BrN3O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is 3-[(4-bromophenoxy)methyl]-N-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[(4-bromophenoxy)methyl]-N-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzamide
PubChem CID1231862
Molecular FormulaC22H24BrN3O2
Molecular Weight442.36 g/mol
Exact Mass441.11
IUPAC Name3-[(4-bromophenoxy)methyl]-N-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzamide
SMILESCCn1cc([C@H](C)NC(=O)c2cccc(COc3ccc(Br)cc3)c2)c(C)n1
InChIInChI=1S/C22H24BrN3O2/c1-4-26-13-21(16(3)25-26)15(2)24-22(27)18-7-5-6-17(12-18)14-28-20-10-8-19(23)9-11-20/h5-13,15H,4,14H2,1-3H3,(H,24,27)/t15-/m0/s1
InChIKeyXYVKHOYRMOBIBP-HNNXBMFYSA-N
XLogP5.04
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.36
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-ethoxyphenoxy)methyl]-N-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzamide
CID 1235903
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
CID 19462941
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-methoxybenzamide
CID 19462831
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzamide
CID 19462885
3-[(4-bromophenoxy)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide
CID 4055006
3-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]benzamide
CID 19466971
5-[(2,6-dimethylphenoxy)methyl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]furan-2-carboxamide
CID 19462894
3-[(4-chlorophenoxy)methyl]-N-[1-(2-ethylpyrazol-3-yl)ethyl]benzamide
CID 19414975
5-[(2-bromophenoxy)methyl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]furan-2-carboxamide
CID 19462845
3-[(4-ethoxyphenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]benzamide
CID 19331075
4-[[3-[(4-bromophenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19408944
N-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19290598

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenoxy)methyl]-N-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzamide?
The IUPAC name of 3-[(4-bromophenoxy)methyl]-N-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzamide (CID 1231862) is 3-[(4-bromophenoxy)methyl]-N-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 3-[(4-bromophenoxy)methyl]-N-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzamide?
The canonical SMILES for 3-[(4-bromophenoxy)methyl]-N-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzamide is CCn1cc([C@H](C)NC(=O)c2cccc(COc3ccc(Br)cc3)c2)c(C)n1.
What is the InChIKey of 3-[(4-bromophenoxy)methyl]-N-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzamide?
The InChIKey is XYVKHOYRMOBIBP-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24BrN3O2/c1-4-26-13-21(16(3)25-26)15(2)24-22(27)18-7-5-6-17(12-18)14-28-20-10-8-19(23)9-11-20/h5-13,15H,4,14H2,1-3H3,(H,24,27)/t15-/m0/s1.
What are the key properties of 3-[(4-bromophenoxy)methyl]-N-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzamide?
3-[(4-bromophenoxy)methyl]-N-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzamide has a molecular weight of 442.36 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenoxy)methyl]-N-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 1231862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).