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

C27H26N6O3 — CID 121312773

IUPACN-methyl-3-[[4-[3-(4-phenylmethoxyphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(OCc5ccccc5)cc4)C3)n2)c1
InChIInChI=1S/C27H26N6O3/c1-28-25(34)20-8-5-9-21(14-20)31-26-29-18-30-27(32-26)33-15-24(16-33)36-23-12-10-22(11-13-23)35-17-19-6-3-2-4-7-19/h2-14,18,24H,15-17H2,1H3,(H,28,34)(H,29,30,31,32)
InChIKeyZVPAQSHAWQSVKN-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.82
Rot. Bonds9

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

N-methyl-3-[[4-[3-(4-phenylmethoxyphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 121312773) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is N-methyl-3-[[4-[3-(4-phenylmethoxyphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[4-[3-(4-phenylmethoxyphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID121312773
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC NameN-methyl-3-[[4-[3-(4-phenylmethoxyphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(OCc5ccccc5)cc4)C3)n2)c1
InChIInChI=1S/C27H26N6O3/c1-28-25(34)20-8-5-9-21(14-20)31-26-29-18-30-27(32-26)33-15-24(16-33)36-23-12-10-22(11-13-23)35-17-19-6-3-2-4-7-19/h2-14,18,24H,15-17H2,1H3,(H,28,34)(H,29,30,31,32)
InChIKeyZVPAQSHAWQSVKN-UHFFFAOYSA-N
XLogP3.82
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312832
3-[[4-(3-methoxyazetidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 77230967
N-methyl-3-[[4-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
CID 121312782
3-[[4-[3-(2,5-difluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312668
3-[[4-[3-(2-chloro-5-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312571
3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-5-fluoro-N-methylbenzamide
CID 53371948
3-[[4-[4-(3-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312640
4-fluoro-3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312664
3-[[4-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312651
3-[[4-[4-(cyclopropylmethoxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312583
3-[[4-[3-(3,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 53372207
3-[[4-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-5-fluoro-N-methylbenzamide
CID 121312672

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[4-[3-(4-phenylmethoxyphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of N-methyl-3-[[4-[3-(4-phenylmethoxyphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide (CID 121312773) is N-methyl-3-[[4-[3-(4-phenylmethoxyphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for N-methyl-3-[[4-[3-(4-phenylmethoxyphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for N-methyl-3-[[4-[3-(4-phenylmethoxyphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide is CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(OCc5ccccc5)cc4)C3)n2)c1.
What is the InChIKey of N-methyl-3-[[4-[3-(4-phenylmethoxyphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is ZVPAQSHAWQSVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-28-25(34)20-8-5-9-21(14-20)31-26-29-18-30-27(32-26)33-15-24(16-33)36-23-12-10-22(11-13-23)35-17-19-6-3-2-4-7-19/h2-14,18,24H,15-17H2,1H3,(H,28,34)(H,29,30,31,32).
What are the key properties of N-methyl-3-[[4-[3-(4-phenylmethoxyphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
N-methyl-3-[[4-[3-(4-phenylmethoxyphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 482.54 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[4-[3-(4-phenylmethoxyphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 121312773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).