3-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide

C21H22ClN3O2 — CID 19288491

IUPAC3-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide
SMILESCc1cc(Cl)ccc1OCc1cccc(C(=O)NCc2cn(C)nc2C)c1
InChIInChI=1S/C21H22ClN3O2/c1-14-9-19(22)7-8-20(14)27-13-16-5-4-6-17(10-16)21(26)23-11-18-12-25(3)24-15(18)2/h4-10,12H,11,13H2,1-3H3,(H,23,26)
InChIKeyLRCWHVBAKQXTFR-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.20
Rot. Bonds6

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

3-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide (PubChem CID 19288491) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 3-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide
PubChem CID19288491
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name3-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide
SMILESCc1cc(Cl)ccc1OCc1cccc(C(=O)NCc2cn(C)nc2C)c1
InChIInChI=1S/C21H22ClN3O2/c1-14-9-19(22)7-8-20(14)27-13-16-5-4-6-17(10-16)21(26)23-11-18-12-25(3)24-15(18)2/h4-10,12H,11,13H2,1-3H3,(H,23,26)
InChIKeyLRCWHVBAKQXTFR-UHFFFAOYSA-N
XLogP4.20
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[(4-ethoxyphenoxy)methyl]benzamide
CID 19288449
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[(4-chloro-2-methylphenoxy)methyl]benzamide
CID 19332939
4-[[3-[(4-chloro-2-methylphenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19409020
3-[(4-chloro-2-methylphenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 19393502
3-[(4-chloro-2-methylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]benzamide
CID 19294630
3-[(2,4-dimethylphenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19330904
3-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338003
3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19338287
3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19395606
3-[(2,4-dimethylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290281
3-chloro-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]benzamide
CID 23019932
5-[(4-chloro-2-methylphenoxy)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]furan-2-carboxamide
CID 19288684

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 3-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide (CID 19288491) is 3-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 3-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide is Cc1cc(Cl)ccc1OCc1cccc(C(=O)NCc2cn(C)nc2C)c1.
What is the InChIKey of 3-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide?
The InChIKey is LRCWHVBAKQXTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-14-9-19(22)7-8-20(14)27-13-16-5-4-6-17(10-16)21(26)23-11-18-12-25(3)24-15(18)2/h4-10,12H,11,13H2,1-3H3,(H,23,26).
What are the key properties of 3-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide?
3-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide has a molecular weight of 383.88 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 19288491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).