3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine

C31H35Cl2N5O — CID 58809692

About 3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine

3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine (PubChem CID 58809692) has the molecular formula C31H35Cl2N5O and a molecular weight of 564.56 g/mol. Its IUPAC name is 3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine
• PubChem CID: 58809692
• Molecular Formula: C31H35Cl2N5O
• Molecular Weight: 564.56 g/mol
• Exact Mass: 563.22
• IUPAC Name: 3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine
• SMILES: CN(C)CCCOc1nc(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)nc2ccccc12
• InChI: InChI=1S/C31H35Cl2N5O/c1-36(2)16-5-21-39-31-27-6-3-4-7-28(27)34-29(35-31)22-37-17-19-38(20-18-37)30(23-8-12-25(32)13-9-23)24-10-14-26(33)15-11-24/h3-4,6-15,30H,5,16-22H2,1-2H3
• InChIKey: JJZKRVFMZVPHAS-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 44.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine?

The IUPAC name of 3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine (CID 58809692) is 3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine.

What is the SMILES notation for 3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine?

The canonical SMILES for 3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine is CN(C)CCCOc1nc(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)nc2ccccc12.

What is the InChIKey of 3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine?

The InChIKey is JJZKRVFMZVPHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N5O/c1-36(2)16-5-21-39-31-27-6-3-4-7-28(27)34-29(35-31)22-37-17-19-38(20-18-37)30(23-8-12-25(32)13-9-23)24-10-14-26(33)15-11-24/h3-4,6-15,30H,5,16-22H2,1-2H3.

What are the key properties of 3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine?

3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine has a molecular weight of 564.56 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 58809692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).