3-[[4-(1,4-diazepan-1-yl)-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide

C23H36N8O2 — CID 11786421

IUPAC3-[[4-(1,4-diazepan-1-yl)-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide
SMILESCONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCCNCC3)n2)c1
InChIInChI=1S/C23H36N8O2/c1-16-8-9-17(19(32)29-33-6)14-18(16)25-20-26-21(30(5)15-23(2,3)4)28-22(27-20)31-12-7-10-24-11-13-31/h8-9,14,24H,7,10-13,15H2,1-6H3,(H,29,32)(H,25,26,27,28)
InChIKeyVVRZRWAFPSSXJF-UHFFFAOYSA-N
MW456.60 g/mol
LogP2.50
Rot. Bonds7

About 3-[[4-(1,4-diazepan-1-yl)-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide

3-[[4-(1,4-diazepan-1-yl)-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide (PubChem CID 11786421) has the molecular formula C23H36N8O2 and a molecular weight of 456.60 g/mol. Its IUPAC name is 3-[[4-(1,4-diazepan-1-yl)-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide.

Molecular Properties

Compound Name3-[[4-(1,4-diazepan-1-yl)-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide
PubChem CID11786421
Molecular FormulaC23H36N8O2
Molecular Weight456.60 g/mol
Exact Mass456.30
IUPAC Name3-[[4-(1,4-diazepan-1-yl)-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide
SMILESCONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCCNCC3)n2)c1
InChIInChI=1S/C23H36N8O2/c1-16-8-9-17(19(32)29-33-6)14-18(16)25-20-26-21(30(5)15-23(2,3)4)28-22(27-20)31-12-7-10-24-11-13-31/h8-9,14,24H,7,10-13,15H2,1-6H3,(H,29,32)(H,25,26,27,28)
InChIKeyVVRZRWAFPSSXJF-UHFFFAOYSA-N
XLogP2.50
TPSA107.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,4-diazepan-1-yl)-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide?
The IUPAC name of 3-[[4-(1,4-diazepan-1-yl)-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide (CID 11786421) is 3-[[4-(1,4-diazepan-1-yl)-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide.
What is the SMILES notation for 3-[[4-(1,4-diazepan-1-yl)-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide?
The canonical SMILES for 3-[[4-(1,4-diazepan-1-yl)-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide is CONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCCNCC3)n2)c1.
What is the InChIKey of 3-[[4-(1,4-diazepan-1-yl)-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide?
The InChIKey is VVRZRWAFPSSXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N8O2/c1-16-8-9-17(19(32)29-33-6)14-18(16)25-20-26-21(30(5)15-23(2,3)4)28-22(27-20)31-12-7-10-24-11-13-31/h8-9,14,24H,7,10-13,15H2,1-6H3,(H,29,32)(H,25,26,27,28).
What are the key properties of 3-[[4-(1,4-diazepan-1-yl)-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide?
3-[[4-(1,4-diazepan-1-yl)-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide has a molecular weight of 456.60 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,4-diazepan-1-yl)-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide is sourced from PubChem (CID 11786421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).