N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(3-hydroxypropylamino)-6-[(4-methylcyclohexyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide

C27H44N8O4 — CID 23816316

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(3-hydroxypropylamino)-6-[(4-methylcyclohexyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(3-hydroxypropylamino)-6-[(4-methylcyclohexyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 23816316) has the molecular formula C27H44N8O4 and a molecular weight of 544.70 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(3-hydroxypropylamino)-6-[(4-methylcyclohexyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(3-hydroxypropylamino)-6-[(4-methylcyclohexyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide
• PubChem CID: 23816316
• Molecular Formula: C27H44N8O4
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.35
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(3-hydroxypropylamino)-6-[(4-methylcyclohexyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide
• SMILES: CC1CCC(CNc2nc(NCCCO)nc(Nc3ccc(C(=O)NCCOCCOCCN)cc3)n2)CC1
• InChI: InChI=1S/C27H44N8O4/c1-20-3-5-21(6-4-20)19-31-26-33-25(30-12-2-14-36)34-27(35-26)32-23-9-7-22(8-10-23)24(37)29-13-16-39-18-17-38-15-11-28/h7-10,20-21,36H,2-6,11-19,28H2,1H3,(H,29,37)(H3,30,31,32,33,34,35)
• InChIKey: CHFUIDKBUHKCLZ-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 168.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-aminoethoxy)ethoxy]ethyl]-4-[[4-(3-hydroxypropylamino)-6-[(4-methylcyclohexyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(3-hydroxypropylamino)-6-[(4-methylcyclohexyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide (CID 23816316) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(3-hydroxypropylamino)-6-[(4-methylcyclohexyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(3-hydroxypropylamino)-6-[(4-methylcyclohexyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(3-hydroxypropylamino)-6-[(4-methylcyclohexyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide is CC1CCC(CNc2nc(NCCCO)nc(Nc3ccc(C(=O)NCCOCCOCCN)cc3)n2)CC1.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(3-hydroxypropylamino)-6-[(4-methylcyclohexyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide?

The InChIKey is CHFUIDKBUHKCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N8O4/c1-20-3-5-21(6-4-20)19-31-26-33-25(30-12-2-14-36)34-27(35-26)32-23-9-7-22(8-10-23)24(37)29-13-16-39-18-17-38-15-11-28/h7-10,20-21,36H,2-6,11-19,28H2,1H3,(H,29,37)(H3,30,31,32,33,34,35).

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(3-hydroxypropylamino)-6-[(4-methylcyclohexyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(3-hydroxypropylamino)-6-[(4-methylcyclohexyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 544.70 g/mol, XLogP of 2.37, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(3-hydroxypropylamino)-6-[(4-methylcyclohexyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 23816316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).