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

C26H33ClN8O3 — CID 23984489

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-chlorophenyl)methylamino]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 23984489) has the molecular formula C26H33ClN8O3 and a molecular weight of 541.06 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-chlorophenyl)methylamino]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-chlorophenyl)methylamino]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]benzamide
• PubChem CID: 23984489
• Molecular Formula: C26H33ClN8O3
• Molecular Weight: 541.06 g/mol
• Exact Mass: 540.24
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-chlorophenyl)methylamino]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]benzamide
• SMILES: C=CCNc1nc(NCc2ccc(Cl)cc2)nc(Nc2ccc(C(=O)NCCOCCOCCN)cc2)n1
• InChI: InChI=1S/C26H33ClN8O3/c1-2-12-30-24-33-25(31-18-19-3-7-21(27)8-4-19)35-26(34-24)32-22-9-5-20(6-10-22)23(36)29-13-15-38-17-16-37-14-11-28/h2-10H,1,11-18,28H2,(H,29,36)(H3,30,31,32,33,34,35)
• InChIKey: QFUBGNHPNQDGPV-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 148.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.06
LogP ≤ 5	3.20
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-chlorophenyl)methylamino]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-chlorophenyl)methylamino]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]benzamide (CID 23984489) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-chlorophenyl)methylamino]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]benzamide.

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

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-chlorophenyl)methylamino]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]benzamide is C=CCNc1nc(NCc2ccc(Cl)cc2)nc(Nc2ccc(C(=O)NCCOCCOCCN)cc2)n1.

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

The InChIKey is QFUBGNHPNQDGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN8O3/c1-2-12-30-24-33-25(31-18-19-3-7-21(27)8-4-19)35-26(34-24)32-22-9-5-20(6-10-22)23(36)29-13-15-38-17-16-37-14-11-28/h2-10H,1,11-18,28H2,(H,29,36)(H3,30,31,32,33,34,35).

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-chlorophenyl)methylamino]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 541.06 g/mol, XLogP of 3.20, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-chlorophenyl)methylamino]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 23984489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).