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

C22H25N7O2 — CID 53372081

IUPAC3-[[4-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCN(c4cccc(OC)c4)CC3)n2)c1
InChIInChI=1S/C22H25N7O2/c1-23-20(30)16-5-3-6-17(13-16)26-21-24-15-25-22(27-21)29-11-9-28(10-12-29)18-7-4-8-19(14-18)31-2/h3-8,13-15H,9-12H2,1-2H3,(H,23,30)(H,24,25,26,27)
InChIKeyOTGWIJCNAZHFCL-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.31
Rot. Bonds6

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

3-[[4-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (PubChem CID 53372081) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 3-[[4-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
PubChem CID53372081
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name3-[[4-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCN(c4cccc(OC)c4)CC3)n2)c1
InChIInChI=1S/C22H25N7O2/c1-23-20(30)16-5-3-6-17(13-16)26-21-24-15-25-22(27-21)29-11-9-28(10-12-29)18-7-4-8-19(14-18)31-2/h3-8,13-15H,9-12H2,1-2H3,(H,23,30)(H,24,25,26,27)
InChIKeyOTGWIJCNAZHFCL-UHFFFAOYSA-N
XLogP2.31
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[4-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (CID 53372081) is 3-[[4-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4cccc(OC)c4)CC3)n2)c1.
What is the InChIKey of 3-[[4-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The InChIKey is OTGWIJCNAZHFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-23-20(30)16-5-3-6-17(13-16)26-21-24-15-25-22(27-21)29-11-9-28(10-12-29)18-7-4-8-19(14-18)31-2/h3-8,13-15H,9-12H2,1-2H3,(H,23,30)(H,24,25,26,27).
What are the key properties of 3-[[4-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
3-[[4-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide has a molecular weight of 419.49 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 53372081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).