N-[2-(2-aminoethoxy)ethoxymethyl]-4-[[4-(benzylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]benzamide

C25H34N8O3 — CID 11283318

About N-[2-(2-aminoethoxy)ethoxymethyl]-4-[[4-(benzylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]benzamide

N-[2-(2-aminoethoxy)ethoxymethyl]-4-[[4-(benzylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 11283318) has the molecular formula C25H34N8O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethoxymethyl]-4-[[4-(benzylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-(2-aminoethoxy)ethoxymethyl]-4-[[4-(benzylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]benzamide
• PubChem CID: 11283318
• Molecular Formula: C25H34N8O3
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.28
• IUPAC Name: N-[2-(2-aminoethoxy)ethoxymethyl]-4-[[4-(benzylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]benzamide
• SMILES: CC(C)Nc1nc(NCc2ccccc2)nc(Nc2ccc(C(=O)NCOCCOCCN)cc2)n1
• InChI: InChI=1S/C25H34N8O3/c1-18(2)29-24-31-23(27-16-19-6-4-3-5-7-19)32-25(33-24)30-21-10-8-20(9-11-21)22(34)28-17-36-15-14-35-13-12-26/h3-11,18H,12-17,26H2,1-2H3,(H,28,34)(H3,27,29,30,31,32,33)
• InChIKey: QTZIRYYRLQLZGX-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 148.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethoxy)ethoxymethyl]-4-[[4-(benzylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]benzamide?

The IUPAC name of N-[2-(2-aminoethoxy)ethoxymethyl]-4-[[4-(benzylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]benzamide (CID 11283318) is N-[2-(2-aminoethoxy)ethoxymethyl]-4-[[4-(benzylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]benzamide.

What is the SMILES notation for N-[2-(2-aminoethoxy)ethoxymethyl]-4-[[4-(benzylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]benzamide?

The canonical SMILES for N-[2-(2-aminoethoxy)ethoxymethyl]-4-[[4-(benzylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]benzamide is CC(C)Nc1nc(NCc2ccccc2)nc(Nc2ccc(C(=O)NCOCCOCCN)cc2)n1.

What is the InChIKey of N-[2-(2-aminoethoxy)ethoxymethyl]-4-[[4-(benzylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]benzamide?

The InChIKey is QTZIRYYRLQLZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O3/c1-18(2)29-24-31-23(27-16-19-6-4-3-5-7-19)32-25(33-24)30-21-10-8-20(9-11-21)22(34)28-17-36-15-14-35-13-12-26/h3-11,18H,12-17,26H2,1-2H3,(H,28,34)(H3,27,29,30,31,32,33).

What are the key properties of N-[2-(2-aminoethoxy)ethoxymethyl]-4-[[4-(benzylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]benzamide?

N-[2-(2-aminoethoxy)ethoxymethyl]-4-[[4-(benzylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 494.60 g/mol, XLogP of 2.73, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-aminoethoxy)ethoxymethyl]-4-[[4-(benzylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 11283318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).