N-[2-[2-[2-[[4-anilino-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

C27H37N7O3 — CID 23928942

About N-[2-[2-[2-[[4-anilino-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

N-[2-[2-[2-[[4-anilino-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 23928942) has the molecular formula C27H37N7O3 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[2-[2-[2-[[4-anilino-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[4-anilino-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 23928942
• Molecular Formula: C27H37N7O3
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.30
• IUPAC Name: N-[2-[2-[2-[[4-anilino-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• SMILES: CCC(CC)Nc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(Nc2ccccc2)n1
• InChI: InChI=1S/C27H37N7O3/c1-3-22(4-2)30-26-32-25(33-27(34-26)31-23-13-9-6-10-14-23)29-16-18-37-20-19-36-17-15-28-24(35)21-11-7-5-8-12-21/h5-14,22H,3-4,15-20H2,1-2H3,(H,28,35)(H3,29,30,31,32,33,34)
• InChIKey: ZRJJTFNYSSXBCS-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 122.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[4-anilino-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of N-[2-[2-[2-[[4-anilino-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (CID 23928942) is N-[2-[2-[2-[[4-anilino-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

What is the SMILES notation for N-[2-[2-[2-[[4-anilino-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The canonical SMILES for N-[2-[2-[2-[[4-anilino-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is CCC(CC)Nc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(Nc2ccccc2)n1.

What is the InChIKey of N-[2-[2-[2-[[4-anilino-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The InChIKey is ZRJJTFNYSSXBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O3/c1-3-22(4-2)30-26-32-25(33-27(34-26)31-23-13-9-6-10-14-23)29-16-18-37-20-19-36-17-15-28-24(35)21-11-7-5-8-12-21/h5-14,22H,3-4,15-20H2,1-2H3,(H,28,35)(H3,29,30,31,32,33,34).

What are the key properties of N-[2-[2-[2-[[4-anilino-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

N-[2-[2-[2-[[4-anilino-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 507.64 g/mol, XLogP of 4.09, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[4-anilino-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 23928942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).