N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-hydroxycyclohexyl)amino]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide

C32H44N10O6 — CID 23872920

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-hydroxycyclohexyl)amino]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-hydroxycyclohexyl)amino]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 23872920) has the molecular formula C32H44N10O6 and a molecular weight of 664.77 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-hydroxycyclohexyl)amino]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-hydroxycyclohexyl)amino]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
• PubChem CID: 23872920
• Molecular Formula: C32H44N10O6
• Molecular Weight: 664.77 g/mol
• Exact Mass: 664.34
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-hydroxycyclohexyl)amino]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
• SMILES: NCCOCCOCCNC(=O)c1ccc(Nc2nc(NC3CCC(O)CC3)nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2)cc1
• InChI: InChI=1S/C32H44N10O6/c33-13-19-47-21-22-48-20-14-34-29(44)23-1-3-24(4-2-23)35-30-37-31(36-25-5-11-28(43)12-6-25)39-32(38-30)41-17-15-40(16-18-41)26-7-9-27(10-8-26)42(45)46/h1-4,7-10,25,28,43H,5-6,11-22,33H2,(H,34,44)(H2,35,36,37,38,39)
• InChIKey: DVLZVUZTVODAOQ-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 206.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.77
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-hydroxycyclohexyl)amino]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-hydroxycyclohexyl)amino]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide (CID 23872920) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-hydroxycyclohexyl)amino]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide.

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

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-hydroxycyclohexyl)amino]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide is NCCOCCOCCNC(=O)c1ccc(Nc2nc(NC3CCC(O)CC3)nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2)cc1.

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

The InChIKey is DVLZVUZTVODAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N10O6/c33-13-19-47-21-22-48-20-14-34-29(44)23-1-3-24(4-2-23)35-30-37-31(36-25-5-11-28(43)12-6-25)39-32(38-30)41-17-15-40(16-18-41)26-7-9-27(10-8-26)42(45)46/h1-4,7-10,25,28,43H,5-6,11-22,33H2,(H,34,44)(H2,35,36,37,38,39).

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-hydroxycyclohexyl)amino]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 664.77 g/mol, XLogP of 2.29, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-hydroxycyclohexyl)amino]-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 23872920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).