4-[(2-bromophenoxy)methyl]-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]benzamide

C21H22BrN3O2 — CID 19466770

IUPAC4-[(2-bromophenoxy)methyl]-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]benzamide
SMILESCc1nn(C)cc1C(C)NC(=O)c1ccc(COc2ccccc2Br)cc1
InChIInChI=1S/C21H22BrN3O2/c1-14(18-12-25(3)24-15(18)2)23-21(26)17-10-8-16(9-11-17)13-27-20-7-5-4-6-19(20)22/h4-12,14H,13H2,1-3H3,(H,23,26)
InChIKeyVHIYZQPVUGLWCW-UHFFFAOYSA-N
MW428.33 g/mol
LogP4.56
Rot. Bonds6

About 4-[(2-bromophenoxy)methyl]-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]benzamide

4-[(2-bromophenoxy)methyl]-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]benzamide (PubChem CID 19466770) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 4-[(2-bromophenoxy)methyl]-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(2-bromophenoxy)methyl]-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]benzamide
PubChem CID19466770
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC Name4-[(2-bromophenoxy)methyl]-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]benzamide
SMILESCc1nn(C)cc1C(C)NC(=O)c1ccc(COc2ccccc2Br)cc1
InChIInChI=1S/C21H22BrN3O2/c1-14(18-12-25(3)24-15(18)2)23-21(26)17-10-8-16(9-11-17)13-27-20-7-5-4-6-19(20)22/h4-12,14H,13H2,1-3H3,(H,23,26)
InChIKeyVHIYZQPVUGLWCW-UHFFFAOYSA-N
XLogP4.56
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-bromophenoxy)methyl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]furan-2-carboxamide
CID 19462845
4-[(2-bromophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 19393367
4-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxamide
CID 4766875
3-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]benzamide
CID 19466971
4-[(4-ethoxyphenoxy)methyl]-N-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzamide
CID 1235903
2-amino-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]benzamide;hydrochloride
CID 119944858
5-[(2,6-dimethylphenoxy)methyl]-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]furan-2-carboxamide
CID 19466860
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(4-methylbenzoyl)benzamide
CID 19466973
4-[(2-bromophenoxy)methyl]-N-(6-methyl-2-pyridinyl)benzamide
CID 1039541
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19466908
4-[[1-(1,3-dimethylpyrazol-4-yl)ethylamino]methyl]-N-methylbenzamide
CID 63378518
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]pyridazine-4-carboxamide
CID 146122778

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenoxy)methyl]-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]benzamide?
The IUPAC name of 4-[(2-bromophenoxy)methyl]-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]benzamide (CID 19466770) is 4-[(2-bromophenoxy)methyl]-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 4-[(2-bromophenoxy)methyl]-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]benzamide?
The canonical SMILES for 4-[(2-bromophenoxy)methyl]-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]benzamide is Cc1nn(C)cc1C(C)NC(=O)c1ccc(COc2ccccc2Br)cc1.
What is the InChIKey of 4-[(2-bromophenoxy)methyl]-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]benzamide?
The InChIKey is VHIYZQPVUGLWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2/c1-14(18-12-25(3)24-15(18)2)23-21(26)17-10-8-16(9-11-17)13-27-20-7-5-4-6-19(20)22/h4-12,14H,13H2,1-3H3,(H,23,26).
What are the key properties of 4-[(2-bromophenoxy)methyl]-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]benzamide?
4-[(2-bromophenoxy)methyl]-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]benzamide has a molecular weight of 428.33 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenoxy)methyl]-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 19466770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).