3-(2,3-dimethylphenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide

C22H25N3O2 — CID 55595653

IUPAC3-(2,3-dimethylphenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
SMILESCc1cccc(OCCC(=O)NCc2ccc(Cn3cccn3)cc2)c1C
InChIInChI=1S/C22H25N3O2/c1-17-5-3-6-21(18(17)2)27-14-11-22(26)23-15-19-7-9-20(10-8-19)16-25-13-4-12-24-25/h3-10,12-13H,11,14-16H2,1-2H3,(H,23,26)
InChIKeyHUTLMDLNZJDCBA-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.63
Rot. Bonds8

About 3-(2,3-dimethylphenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide

3-(2,3-dimethylphenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 55595653) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-(2,3-dimethylphenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(2,3-dimethylphenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID55595653
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name3-(2,3-dimethylphenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
SMILESCc1cccc(OCCC(=O)NCc2ccc(Cn3cccn3)cc2)c1C
InChIInChI=1S/C22H25N3O2/c1-17-5-3-6-21(18(17)2)27-14-11-22(26)23-15-19-7-9-20(10-8-19)16-25-13-4-12-24-25/h3-10,12-13H,11,14-16H2,1-2H3,(H,23,26)
InChIKeyHUTLMDLNZJDCBA-UHFFFAOYSA-N
XLogP3.63
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-(2,3-dimethylphenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide (CID 55595653) is 3-(2,3-dimethylphenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(2,3-dimethylphenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-(2,3-dimethylphenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide is Cc1cccc(OCCC(=O)NCc2ccc(Cn3cccn3)cc2)c1C.
What is the InChIKey of 3-(2,3-dimethylphenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is HUTLMDLNZJDCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-17-5-3-6-21(18(17)2)27-14-11-22(26)23-15-19-7-9-20(10-8-19)16-25-13-4-12-24-25/h3-10,12-13H,11,14-16H2,1-2H3,(H,23,26).
What are the key properties of 3-(2,3-dimethylphenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide?
3-(2,3-dimethylphenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 363.46 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 55595653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).