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

C20H18Cl2N6O2 — CID 53371558

IUPAC3-[[4-[3-(2,5-dichlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cc(Cl)ccc4Cl)C3)n2)c1
InChIInChI=1S/C20H18Cl2N6O2/c1-23-18(29)12-3-2-4-14(7-12)26-19-24-11-25-20(27-19)28-9-15(10-28)30-17-8-13(21)5-6-16(17)22/h2-8,11,15H,9-10H2,1H3,(H,23,29)(H,24,25,26,27)
InChIKeyCQGIHNRCGNJXCT-UHFFFAOYSA-N
MW445.31 g/mol
LogP3.55
Rot. Bonds6

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

3-[[4-[3-(2,5-dichlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (PubChem CID 53371558) has the molecular formula C20H18Cl2N6O2 and a molecular weight of 445.31 g/mol. Its IUPAC name is 3-[[4-[3-(2,5-dichlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[3-(2,5-dichlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
PubChem CID53371558
Molecular FormulaC20H18Cl2N6O2
Molecular Weight445.31 g/mol
Exact Mass444.09
IUPAC Name3-[[4-[3-(2,5-dichlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cc(Cl)ccc4Cl)C3)n2)c1
InChIInChI=1S/C20H18Cl2N6O2/c1-23-18(29)12-3-2-4-14(7-12)26-19-24-11-25-20(27-19)28-9-15(10-28)30-17-8-13(21)5-6-16(17)22/h2-8,11,15H,9-10H2,1H3,(H,23,29)(H,24,25,26,27)
InChIKeyCQGIHNRCGNJXCT-UHFFFAOYSA-N
XLogP3.55
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[4-[3-(4-chloro-2-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-fluoro-N-methylbenzamide
CID 53371554
3-[[4-[3-(4-fluoro-2-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 53371555
3-[[4-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 53371556
3-[[4-[3-(3-ethylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 53371557
3-[[4-[3-(4-chloro-2-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 53371690
3-(4-(3-(4-chloro-2-fluorophenoxy)azetidin-1-yl)-1,3,5-triazin-2-ylamino)-N-methylbenzamide
CID 53371691
3-[[4-[3-(3-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 53371695
3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-methoxyethyl)benzamide
CID 53371821
3-[[4-[3-(2-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 53371822
3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 53371823
3-[[4-[3-(2-chloro-4-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 53371824
N-methyl-3-[[4-(3-phenoxyazetidin-1-yl)-1,3,5-triazin-2-yl]amino]benzamide
CID 53371944

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(2,5-dichlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[4-[3-(2,5-dichlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (CID 53371558) is 3-[[4-[3-(2,5-dichlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[3-(2,5-dichlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[3-(2,5-dichlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cc(Cl)ccc4Cl)C3)n2)c1.
What is the InChIKey of 3-[[4-[3-(2,5-dichlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The InChIKey is CQGIHNRCGNJXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6O2/c1-23-18(29)12-3-2-4-14(7-12)26-19-24-11-25-20(27-19)28-9-15(10-28)30-17-8-13(21)5-6-16(17)22/h2-8,11,15H,9-10H2,1H3,(H,23,29)(H,24,25,26,27).
What are the key properties of 3-[[4-[3-(2,5-dichlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
3-[[4-[3-(2,5-dichlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide has a molecular weight of 445.31 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(2,5-dichlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 53371558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).