4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide

C23H26N6O — CID 46848424

IUPAC4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc(CNc2ncnc(N3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C23H26N6O/c1-3-28(2)21(30)19-10-8-17(9-11-19)14-24-22-25-16-26-23(27-22)29-13-12-18-6-4-5-7-20(18)15-29/h4-11,16H,3,12-15H2,1-2H3,(H,24,25,26,27)
InChIKeyHSGBWBKWOOWYRP-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.14
Rot. Bonds6

About 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide

4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide (PubChem CID 46848424) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide
PubChem CID46848424
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc(CNc2ncnc(N3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C23H26N6O/c1-3-28(2)21(30)19-10-8-17(9-11-19)14-24-22-25-16-26-23(27-22)29-13-12-18-6-4-5-7-20(18)15-29/h4-11,16H,3,12-15H2,1-2H3,(H,24,25,26,27)
InChIKeyHSGBWBKWOOWYRP-UHFFFAOYSA-N
XLogP3.14
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide?
The IUPAC name of 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide (CID 46848424) is 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide.
What is the SMILES notation for 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide?
The canonical SMILES for 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide is CCN(C)C(=O)c1ccc(CNc2ncnc(N3CCc4ccccc4C3)n2)cc1.
What is the InChIKey of 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide?
The InChIKey is HSGBWBKWOOWYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-3-28(2)21(30)19-10-8-17(9-11-19)14-24-22-25-16-26-23(27-22)29-13-12-18-6-4-5-7-20(18)15-29/h4-11,16H,3,12-15H2,1-2H3,(H,24,25,26,27).
What are the key properties of 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide?
4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide has a molecular weight of 402.50 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide is sourced from PubChem (CID 46848424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).