3-[[4-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide

C22H23ClN6O2 — CID 121312755

IUPAC3-[[4-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccc(Cl)cc4)CC3)n2)c1
InChIInChI=1S/C22H23ClN6O2/c1-24-20(30)15-3-2-4-17(13-15)27-21-25-14-26-22(28-21)29-11-9-19(10-12-29)31-18-7-5-16(23)6-8-18/h2-8,13-14,19H,9-12H2,1H3,(H,24,30)(H,25,26,27,28)
InChIKeyXRYYRDDAPZKUSG-UHFFFAOYSA-N
MW438.92 g/mol
LogP3.68
Rot. Bonds6

About 3-[[4-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide

3-[[4-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (PubChem CID 121312755) has the molecular formula C22H23ClN6O2 and a molecular weight of 438.92 g/mol. Its IUPAC name is 3-[[4-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
PubChem CID121312755
Molecular FormulaC22H23ClN6O2
Molecular Weight438.92 g/mol
Exact Mass438.16
IUPAC Name3-[[4-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccc(Cl)cc4)CC3)n2)c1
InChIInChI=1S/C22H23ClN6O2/c1-24-20(30)15-3-2-4-17(13-15)27-21-25-14-26-22(28-21)29-11-9-19(10-12-29)31-18-7-5-16(23)6-8-18/h2-8,13-14,19H,9-12H2,1H3,(H,24,30)(H,25,26,27,28)
InChIKeyXRYYRDDAPZKUSG-UHFFFAOYSA-N
XLogP3.68
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[4-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (CID 121312755) is 3-[[4-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccc(Cl)cc4)CC3)n2)c1.
What is the InChIKey of 3-[[4-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The InChIKey is XRYYRDDAPZKUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2/c1-24-20(30)15-3-2-4-17(13-15)27-21-25-14-26-22(28-21)29-11-9-19(10-12-29)31-18-7-5-16(23)6-8-18/h2-8,13-14,19H,9-12H2,1H3,(H,24,30)(H,25,26,27,28).
What are the key properties of 3-[[4-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
3-[[4-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide has a molecular weight of 438.92 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(4-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 121312755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).