3-benzoyl-N-[1-[3-(3,4,5-trimethoxyanilino)-1,2,4-triazin-6-yl]ethyl]benzamide

C28H27N5O5 — CID 58711926

IUPAC3-benzoyl-N-[1-[3-(3,4,5-trimethoxyanilino)-1,2,4-triazin-6-yl]ethyl]benzamide
SMILESCOc1cc(Nc2ncc(C(C)NC(=O)c3cccc(C(=O)c4ccccc4)c3)nn2)cc(OC)c1OC
InChIInChI=1S/C28H27N5O5/c1-17(30-27(35)20-12-8-11-19(13-20)25(34)18-9-6-5-7-10-18)22-16-29-28(33-32-22)31-21-14-23(36-2)26(38-4)24(15-21)37-3/h5-17H,1-4H3,(H,30,35)(H,29,31,33)
InChIKeyHEBKRMXZQHXUID-UHFFFAOYSA-N
MW513.55 g/mol
LogP4.36
Rot. Bonds10

About 3-benzoyl-N-[1-[3-(3,4,5-trimethoxyanilino)-1,2,4-triazin-6-yl]ethyl]benzamide

3-benzoyl-N-[1-[3-(3,4,5-trimethoxyanilino)-1,2,4-triazin-6-yl]ethyl]benzamide (PubChem CID 58711926) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is 3-benzoyl-N-[1-[3-(3,4,5-trimethoxyanilino)-1,2,4-triazin-6-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-benzoyl-N-[1-[3-(3,4,5-trimethoxyanilino)-1,2,4-triazin-6-yl]ethyl]benzamide
PubChem CID58711926
Molecular FormulaC28H27N5O5
Molecular Weight513.55 g/mol
Exact Mass513.20
IUPAC Name3-benzoyl-N-[1-[3-(3,4,5-trimethoxyanilino)-1,2,4-triazin-6-yl]ethyl]benzamide
SMILESCOc1cc(Nc2ncc(C(C)NC(=O)c3cccc(C(=O)c4ccccc4)c3)nn2)cc(OC)c1OC
InChIInChI=1S/C28H27N5O5/c1-17(30-27(35)20-12-8-11-19(13-20)25(34)18-9-6-5-7-10-18)22-16-29-28(33-32-22)31-21-14-23(36-2)26(38-4)24(15-21)37-3/h5-17H,1-4H3,(H,30,35)(H,29,31,33)
InChIKeyHEBKRMXZQHXUID-UHFFFAOYSA-N
XLogP4.36
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-benzoyl-N-[1-[3-(3,4,5-trimethoxyanilino)-1,2,4-triazin-6-yl]ethyl]benzamide with MolForge

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Related Compounds

2-[(2,2,2-trifluoroacetyl)amino]-N-[1-[3-(3,4,5-trimethoxyanilino)-1,2,4-triazin-6-yl]ethyl]benzamide
CID 58711991
3-bromo-N-[[3-(3,4-dimethoxy-5-methylanilino)-1,2,4-triazin-6-yl]-(methylamino)methyl]benzamide;ethane
CID 142948626
6-(1-aminoethyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
CID 53404429
N-[1-[3-(5-ethylsulfonyl-2-methoxyanilino)-1,2,4-triazin-6-yl]ethyl]-3-methylbenzamide
CID 142948615
3-iodo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 46467235
(3-phenylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 53364048
(3-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 10902719
N-propan-2-yl-5-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide
CID 109223331
N-(4-methylphenyl)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide
CID 109265747
2-(3,4-dimethoxyanilino)-N-(1-phenylethyl)pyridine-4-carboxamide
CID 109170096
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108792481
N-[1-(3-bromophenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 46599431

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-N-[1-[3-(3,4,5-trimethoxyanilino)-1,2,4-triazin-6-yl]ethyl]benzamide?
The IUPAC name of 3-benzoyl-N-[1-[3-(3,4,5-trimethoxyanilino)-1,2,4-triazin-6-yl]ethyl]benzamide (CID 58711926) is 3-benzoyl-N-[1-[3-(3,4,5-trimethoxyanilino)-1,2,4-triazin-6-yl]ethyl]benzamide.
What is the SMILES notation for 3-benzoyl-N-[1-[3-(3,4,5-trimethoxyanilino)-1,2,4-triazin-6-yl]ethyl]benzamide?
The canonical SMILES for 3-benzoyl-N-[1-[3-(3,4,5-trimethoxyanilino)-1,2,4-triazin-6-yl]ethyl]benzamide is COc1cc(Nc2ncc(C(C)NC(=O)c3cccc(C(=O)c4ccccc4)c3)nn2)cc(OC)c1OC.
What is the InChIKey of 3-benzoyl-N-[1-[3-(3,4,5-trimethoxyanilino)-1,2,4-triazin-6-yl]ethyl]benzamide?
The InChIKey is HEBKRMXZQHXUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-17(30-27(35)20-12-8-11-19(13-20)25(34)18-9-6-5-7-10-18)22-16-29-28(33-32-22)31-21-14-23(36-2)26(38-4)24(15-21)37-3/h5-17H,1-4H3,(H,30,35)(H,29,31,33).
What are the key properties of 3-benzoyl-N-[1-[3-(3,4,5-trimethoxyanilino)-1,2,4-triazin-6-yl]ethyl]benzamide?
3-benzoyl-N-[1-[3-(3,4,5-trimethoxyanilino)-1,2,4-triazin-6-yl]ethyl]benzamide has a molecular weight of 513.55 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-N-[1-[3-(3,4,5-trimethoxyanilino)-1,2,4-triazin-6-yl]ethyl]benzamide is sourced from PubChem (CID 58711926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).