4-[[[4-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide

C28H28N6O — CID 70221056

IUPAC4-[[[4-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide
SMILESCCN(C(=O)c1ccc(CNc2ncnc(N3Cc4ccccc4C3)n2)cc1)c1cccc(C)c1
InChIInChI=1S/C28H28N6O/c1-3-34(25-10-6-7-20(2)15-25)26(35)22-13-11-21(12-14-22)16-29-27-30-19-31-28(32-27)33-17-23-8-4-5-9-24(23)18-33/h4-15,19H,3,16-18H2,1-2H3,(H,29,30,31,32)
InChIKeyOXLBMQCGUGQHRJ-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.98
Rot. Bonds7

About 4-[[[4-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide

4-[[[4-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide (PubChem CID 70221056) has the molecular formula C28H28N6O and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-[[[4-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide.

Molecular Properties

Compound Name4-[[[4-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide
PubChem CID70221056
Molecular FormulaC28H28N6O
Molecular Weight464.57 g/mol
Exact Mass464.23
IUPAC Name4-[[[4-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide
SMILESCCN(C(=O)c1ccc(CNc2ncnc(N3Cc4ccccc4C3)n2)cc1)c1cccc(C)c1
InChIInChI=1S/C28H28N6O/c1-3-34(25-10-6-7-20(2)15-25)26(35)22-13-11-21(12-14-22)16-29-27-30-19-31-28(32-27)33-17-23-8-4-5-9-24(23)18-33/h4-15,19H,3,16-18H2,1-2H3,(H,29,30,31,32)
InChIKeyOXLBMQCGUGQHRJ-UHFFFAOYSA-N
XLogP4.98
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide?
The IUPAC name of 4-[[[4-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide (CID 70221056) is 4-[[[4-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide.
What is the SMILES notation for 4-[[[4-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide?
The canonical SMILES for 4-[[[4-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide is CCN(C(=O)c1ccc(CNc2ncnc(N3Cc4ccccc4C3)n2)cc1)c1cccc(C)c1.
What is the InChIKey of 4-[[[4-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide?
The InChIKey is OXLBMQCGUGQHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O/c1-3-34(25-10-6-7-20(2)15-25)26(35)22-13-11-21(12-14-22)16-29-27-30-19-31-28(32-27)33-17-23-8-4-5-9-24(23)18-33/h4-15,19H,3,16-18H2,1-2H3,(H,29,30,31,32).
What are the key properties of 4-[[[4-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide?
4-[[[4-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide has a molecular weight of 464.57 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide is sourced from PubChem (CID 70221056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).