3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-methoxyethyl)benzamide

C22H23ClN6O3 — CID 53371821

IUPAC3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1
InChIInChI=1S/C22H23ClN6O3/c1-31-10-9-24-20(30)15-3-2-4-17(11-15)27-21-25-14-26-22(28-21)29-12-19(13-29)32-18-7-5-16(23)6-8-18/h2-8,11,14,19H,9-10,12-13H2,1H3,(H,24,30)(H,25,26,27,28)
InChIKeyOXNAXPFGEAUQHG-UHFFFAOYSA-N
MW454.92 g/mol
LogP2.91
Rot. Bonds9

About 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-methoxyethyl)benzamide

3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-methoxyethyl)benzamide (PubChem CID 53371821) has the molecular formula C22H23ClN6O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-methoxyethyl)benzamide
PubChem CID53371821
Molecular FormulaC22H23ClN6O3
Molecular Weight454.92 g/mol
Exact Mass454.15
IUPAC Name3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1
InChIInChI=1S/C22H23ClN6O3/c1-31-10-9-24-20(30)15-3-2-4-17(11-15)27-21-25-14-26-22(28-21)29-12-19(13-29)32-18-7-5-16(23)6-8-18/h2-8,11,14,19H,9-10,12-13H2,1H3,(H,24,30)(H,25,26,27,28)
InChIKeyOXNAXPFGEAUQHG-UHFFFAOYSA-N
XLogP2.91
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-methoxyethyl)benzamide (CID 53371821) is 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1.
What is the InChIKey of 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-methoxyethyl)benzamide?
The InChIKey is OXNAXPFGEAUQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O3/c1-31-10-9-24-20(30)15-3-2-4-17(11-15)27-21-25-14-26-22(28-21)29-12-19(13-29)32-18-7-5-16(23)6-8-18/h2-8,11,14,19H,9-10,12-13H2,1H3,(H,24,30)(H,25,26,27,28).
What are the key properties of 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-methoxyethyl)benzamide?
3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-methoxyethyl)benzamide has a molecular weight of 454.92 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 53371821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).