3-tert-butyl-N-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]benzamide

C23H23ClN2O2 — CID 58615039

IUPAC3-tert-butyl-N-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]benzamide
SMILESCC(C)(C)c1cccc(C(=O)Nc2ccc(Cl)c(COc3cccnc3)c2)c1
InChIInChI=1S/C23H23ClN2O2/c1-23(2,3)18-7-4-6-16(12-18)22(27)26-19-9-10-21(24)17(13-19)15-28-20-8-5-11-25-14-20/h4-14H,15H2,1-3H3,(H,26,27)
InChIKeyKCQGUNJEMZOUHE-UHFFFAOYSA-N
MW394.90 g/mol
LogP5.86
Rot. Bonds5

About 3-tert-butyl-N-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]benzamide

3-tert-butyl-N-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]benzamide (PubChem CID 58615039) has the molecular formula C23H23ClN2O2 and a molecular weight of 394.90 g/mol. Its IUPAC name is 3-tert-butyl-N-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]benzamide
PubChem CID58615039
Molecular FormulaC23H23ClN2O2
Molecular Weight394.90 g/mol
Exact Mass394.14
IUPAC Name3-tert-butyl-N-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]benzamide
SMILESCC(C)(C)c1cccc(C(=O)Nc2ccc(Cl)c(COc3cccnc3)c2)c1
InChIInChI=1S/C23H23ClN2O2/c1-23(2,3)18-7-4-6-16(12-18)22(27)26-19-9-10-21(24)17(13-19)15-28-20-8-5-11-25-14-20/h4-14H,15H2,1-3H3,(H,26,27)
InChIKeyKCQGUNJEMZOUHE-UHFFFAOYSA-N
XLogP5.86
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.90
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]benzamide?
The IUPAC name of 3-tert-butyl-N-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]benzamide (CID 58615039) is 3-tert-butyl-N-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]benzamide.
What is the SMILES notation for 3-tert-butyl-N-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]benzamide?
The canonical SMILES for 3-tert-butyl-N-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]benzamide is CC(C)(C)c1cccc(C(=O)Nc2ccc(Cl)c(COc3cccnc3)c2)c1.
What is the InChIKey of 3-tert-butyl-N-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]benzamide?
The InChIKey is KCQGUNJEMZOUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O2/c1-23(2,3)18-7-4-6-16(12-18)22(27)26-19-9-10-21(24)17(13-19)15-28-20-8-5-11-25-14-20/h4-14H,15H2,1-3H3,(H,26,27).
What are the key properties of 3-tert-butyl-N-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]benzamide?
3-tert-butyl-N-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]benzamide has a molecular weight of 394.90 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]benzamide is sourced from PubChem (CID 58615039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).