N'-ethyl-N'-methyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine

C33H39F3N6O — CID 143397850

About N'-ethyl-N'-methyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine

N'-ethyl-N'-methyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine (PubChem CID 143397850) has the molecular formula C33H39F3N6O and a molecular weight of 592.71 g/mol. Its IUPAC name is N'-ethyl-N'-methyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N'-ethyl-N'-methyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
• PubChem CID: 143397850
• Molecular Formula: C33H39F3N6O
• Molecular Weight: 592.71 g/mol
• Exact Mass: 592.31
• IUPAC Name: N'-ethyl-N'-methyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
• SMILES: CCN(C)CCCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12
• InChI: InChI=1S/C33H39F3N6O/c1-3-40(2)19-9-18-37-32-28-12-7-8-13-29(28)38-30(39-32)24-41-20-22-42(23-21-41)31(25-10-5-4-6-11-25)26-14-16-27(17-15-26)43-33(34,35)36/h4-8,10-17,31H,3,9,18-24H2,1-2H3,(H,37,38,39)
• InChIKey: ZEVUEOLMXIEPKJ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.71
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-methyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?

The IUPAC name of N'-ethyl-N'-methyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine (CID 143397850) is N'-ethyl-N'-methyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine.

What is the SMILES notation for N'-ethyl-N'-methyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?

The canonical SMILES for N'-ethyl-N'-methyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine is CCN(C)CCCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12.

What is the InChIKey of N'-ethyl-N'-methyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?

The InChIKey is ZEVUEOLMXIEPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N6O/c1-3-40(2)19-9-18-37-32-28-12-7-8-13-29(28)38-30(39-32)24-41-20-22-42(23-21-41)31(25-10-5-4-6-11-25)26-14-16-27(17-15-26)43-33(34,35)36/h4-8,10-17,31H,3,9,18-24H2,1-2H3,(H,37,38,39).

What are the key properties of N'-ethyl-N'-methyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?

N'-ethyl-N'-methyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 592.71 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-ethyl-N'-methyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 143397850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).